(4S,6S)-4-hydroxy-1-[(4S,6R)-6-[(E,3S,4S)-4-hydroxy-3,5-dimethylhex-1-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]-6-[(4-methoxyphenyl)methoxy]-7-[(2R,4R,6R)-2-(4-methoxyphenyl)-6-[[(4R,5S,6S)-2,2,5-trimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]methyl]-1,3-dioxan-4-yl]heptan-2-one

C51H76O12 — CID 54752476

IUPAC(4S,6S)-4-hydroxy-1-[(4S,6R)-6-[(E,3S,4S)-4-hydroxy-3,5-dimethylhex-1-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]-6-[(4-methoxyphenyl)methoxy]-7-[(2R,4R,6R)-2-(4-methoxyphenyl)-6-[[(4R,5S,6S)-2,2,5-trimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]methyl]-1,3-dioxan-4-yl]heptan-2-one
SMILESC=CC[C@@H]1OC(C)(C)O[C@H](C[C@H]2C[C@@H](C[C@H](C[C@H](O)CC(=O)C[C@@H]3C[C@H](/C=C/[C@H](C)[C@@H](O)C(C)C)OC(C)(C)O3)OCc3ccc(OC)cc3)O[C@@H](c3ccc(OC)cc3)O2)[C@H]1C
InChIInChI=1S/C51H76O12/c1-12-13-46-34(5)47(63-51(8,9)62-46)30-44-29-43(58-49(59-44)36-17-22-40(56-11)23-18-36)28-42(57-31-35-15-20-39(55-10)21-16-35)25-37(52)24-38(53)26-45-27-41(60-50(6,7)61-45)19-14-33(4)48(54)32(2)3/h12,14-23,32-34,37,41-49,52,54H,1,13,24-31H2,2-11H3/b19-14+/t33-,34-,37+,41-,42-,43+,44+,45+,46-,47+,48-,49+/m0/s1
InChIKeyRCBNTFYSXLOMBD-XSXJTBMPSA-N
MW881.16 g/mol
LogP9.19
Rot. Bonds22

About (4S,6S)-4-hydroxy-1-[(4S,6R)-6-[(E,3S,4S)-4-hydroxy-3,5-dimethylhex-1-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]-6-[(4-methoxyphenyl)methoxy]-7-[(2R,4R,6R)-2-(4-methoxyphenyl)-6-[[(4R,5S,6S)-2,2,5-trimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]methyl]-1,3-dioxan-4-yl]heptan-2-one

(4S,6S)-4-hydroxy-1-[(4S,6R)-6-[(E,3S,4S)-4-hydroxy-3,5-dimethylhex-1-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]-6-[(4-methoxyphenyl)methoxy]-7-[(2R,4R,6R)-2-(4-methoxyphenyl)-6-[[(4R,5S,6S)-2,2,5-trimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]methyl]-1,3-dioxan-4-yl]heptan-2-one (PubChem CID 54752476) has the molecular formula C51H76O12 and a molecular weight of 881.16 g/mol. Its IUPAC name is (4S,6S)-4-hydroxy-1-[(4S,6R)-6-[(E,3S,4S)-4-hydroxy-3,5-dimethylhex-1-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]-6-[(4-methoxyphenyl)methoxy]-7-[(2R,4R,6R)-2-(4-methoxyphenyl)-6-[[(4R,5S,6S)-2,2,5-trimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]methyl]-1,3-dioxan-4-yl]heptan-2-one.

Molecular Properties

Compound Name(4S,6S)-4-hydroxy-1-[(4S,6R)-6-[(E,3S,4S)-4-hydroxy-3,5-dimethylhex-1-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]-6-[(4-methoxyphenyl)methoxy]-7-[(2R,4R,6R)-2-(4-methoxyphenyl)-6-[[(4R,5S,6S)-2,2,5-trimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]methyl]-1,3-dioxan-4-yl]heptan-2-one
PubChem CID54752476
Molecular FormulaC51H76O12
Molecular Weight881.16 g/mol
Exact Mass880.53
IUPAC Name(4S,6S)-4-hydroxy-1-[(4S,6R)-6-[(E,3S,4S)-4-hydroxy-3,5-dimethylhex-1-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]-6-[(4-methoxyphenyl)methoxy]-7-[(2R,4R,6R)-2-(4-methoxyphenyl)-6-[[(4R,5S,6S)-2,2,5-trimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]methyl]-1,3-dioxan-4-yl]heptan-2-one
SMILESC=CC[C@@H]1OC(C)(C)O[C@H](C[C@H]2C[C@@H](C[C@H](C[C@H](O)CC(=O)C[C@@H]3C[C@H](/C=C/[C@H](C)[C@@H](O)C(C)C)OC(C)(C)O3)OCc3ccc(OC)cc3)O[C@@H](c3ccc(OC)cc3)O2)[C@H]1C
InChIInChI=1S/C51H76O12/c1-12-13-46-34(5)47(63-51(8,9)62-46)30-44-29-43(58-49(59-44)36-17-22-40(56-11)23-18-36)28-42(57-31-35-15-20-39(55-10)21-16-35)25-37(52)24-38(53)26-45-27-41(60-50(6,7)61-45)19-14-33(4)48(54)32(2)3/h12,14-23,32-34,37,41-49,52,54H,1,13,24-31H2,2-11H3/b19-14+/t33-,34-,37+,41-,42-,43+,44+,45+,46-,47+,48-,49+/m0/s1
InChIKeyRCBNTFYSXLOMBD-XSXJTBMPSA-N
XLogP9.19
TPSA140.60 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500881.16
LogP ≤ 59.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (4S,6S)-4-hydroxy-1-[(4S,6R)-6-[(E,3S,4S)-4-hydroxy-3,5-dimethylhex-1-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]-6-[(4-methoxyphenyl)methoxy]-7-[(2R,4R,6R)-2-(4-methoxyphenyl)-6-[[(4R,5S,6S)-2,2,5-trimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]methyl]-1,3-dioxan-4-yl]heptan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,6S)-4-hydroxy-1-[(4S,6R)-6-[(E,3S,4S)-4-hydroxy-3,5-dimethylhex-1-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]-6-[(4-methoxyphenyl)methoxy]-7-[(2R,4R,6R)-2-(4-methoxyphenyl)-6-[[(4R,5S,6S)-2,2,5-trimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]methyl]-1,3-dioxan-4-yl]heptan-2-one?
The IUPAC name of (4S,6S)-4-hydroxy-1-[(4S,6R)-6-[(E,3S,4S)-4-hydroxy-3,5-dimethylhex-1-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]-6-[(4-methoxyphenyl)methoxy]-7-[(2R,4R,6R)-2-(4-methoxyphenyl)-6-[[(4R,5S,6S)-2,2,5-trimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]methyl]-1,3-dioxan-4-yl]heptan-2-one (CID 54752476) is (4S,6S)-4-hydroxy-1-[(4S,6R)-6-[(E,3S,4S)-4-hydroxy-3,5-dimethylhex-1-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]-6-[(4-methoxyphenyl)methoxy]-7-[(2R,4R,6R)-2-(4-methoxyphenyl)-6-[[(4R,5S,6S)-2,2,5-trimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]methyl]-1,3-dioxan-4-yl]heptan-2-one.
What is the SMILES notation for (4S,6S)-4-hydroxy-1-[(4S,6R)-6-[(E,3S,4S)-4-hydroxy-3,5-dimethylhex-1-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]-6-[(4-methoxyphenyl)methoxy]-7-[(2R,4R,6R)-2-(4-methoxyphenyl)-6-[[(4R,5S,6S)-2,2,5-trimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]methyl]-1,3-dioxan-4-yl]heptan-2-one?
The canonical SMILES for (4S,6S)-4-hydroxy-1-[(4S,6R)-6-[(E,3S,4S)-4-hydroxy-3,5-dimethylhex-1-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]-6-[(4-methoxyphenyl)methoxy]-7-[(2R,4R,6R)-2-(4-methoxyphenyl)-6-[[(4R,5S,6S)-2,2,5-trimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]methyl]-1,3-dioxan-4-yl]heptan-2-one is C=CC[C@@H]1OC(C)(C)O[C@H](C[C@H]2C[C@@H](C[C@H](C[C@H](O)CC(=O)C[C@@H]3C[C@H](/C=C/[C@H](C)[C@@H](O)C(C)C)OC(C)(C)O3)OCc3ccc(OC)cc3)O[C@@H](c3ccc(OC)cc3)O2)[C@H]1C.
What is the InChIKey of (4S,6S)-4-hydroxy-1-[(4S,6R)-6-[(E,3S,4S)-4-hydroxy-3,5-dimethylhex-1-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]-6-[(4-methoxyphenyl)methoxy]-7-[(2R,4R,6R)-2-(4-methoxyphenyl)-6-[[(4R,5S,6S)-2,2,5-trimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]methyl]-1,3-dioxan-4-yl]heptan-2-one?
The InChIKey is RCBNTFYSXLOMBD-XSXJTBMPSA-N. The full InChI is InChI=1S/C51H76O12/c1-12-13-46-34(5)47(63-51(8,9)62-46)30-44-29-43(58-49(59-44)36-17-22-40(56-11)23-18-36)28-42(57-31-35-15-20-39(55-10)21-16-35)25-37(52)24-38(53)26-45-27-41(60-50(6,7)61-45)19-14-33(4)48(54)32(2)3/h12,14-23,32-34,37,41-49,52,54H,1,13,24-31H2,2-11H3/b19-14+/t33-,34-,37+,41-,42-,43+,44+,45+,46-,47+,48-,49+/m0/s1.
What are the key properties of (4S,6S)-4-hydroxy-1-[(4S,6R)-6-[(E,3S,4S)-4-hydroxy-3,5-dimethylhex-1-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]-6-[(4-methoxyphenyl)methoxy]-7-[(2R,4R,6R)-2-(4-methoxyphenyl)-6-[[(4R,5S,6S)-2,2,5-trimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]methyl]-1,3-dioxan-4-yl]heptan-2-one?
(4S,6S)-4-hydroxy-1-[(4S,6R)-6-[(E,3S,4S)-4-hydroxy-3,5-dimethylhex-1-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]-6-[(4-methoxyphenyl)methoxy]-7-[(2R,4R,6R)-2-(4-methoxyphenyl)-6-[[(4R,5S,6S)-2,2,5-trimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]methyl]-1,3-dioxan-4-yl]heptan-2-one has a molecular weight of 881.16 g/mol, XLogP of 9.19, 22 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S)-4-hydroxy-1-[(4S,6R)-6-[(E,3S,4S)-4-hydroxy-3,5-dimethylhex-1-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]-6-[(4-methoxyphenyl)methoxy]-7-[(2R,4R,6R)-2-(4-methoxyphenyl)-6-[[(4R,5S,6S)-2,2,5-trimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]methyl]-1,3-dioxan-4-yl]heptan-2-one is sourced from PubChem (CID 54752476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).