(3R)-5-[(2S,6R)-2-[(4aS,6R,8aR)-2-[(2S,5R)-5-hydroxy-2,6,6-trimethyloxan-2-yl]-4a-methyl-6,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6-yl]-2,6-dimethyl-3H-pyran-6-yl]-2-methylpentane-2,3-diol

C30H50O7 — CID 10649694

IUPAC(3R)-5-[(2S,6R)-2-[(4aS,6R,8aR)-2-[(2S,5R)-5-hydroxy-2,6,6-trimethyloxan-2-yl]-4a-methyl-6,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6-yl]-2,6-dimethyl-3H-pyran-6-yl]-2-methylpentane-2,3-diol
SMILESCC(C)(O)[C@H](O)CC[C@]1(C)C=CC[C@@](C)([C@H]2CC[C@H]3OC([C@]4(C)CC[C@@H](O)C(C)(C)O4)=CC[C@]3(C)O2)O1
InChIInChI=1S/C30H50O7/c1-25(2,33)20(31)12-17-27(5)15-9-16-29(7,37-27)24-11-10-22-28(6,35-24)19-14-23(34-22)30(8)18-13-21(32)26(3,4)36-30/h9,14-15,20-22,24,31-33H,10-13,16-19H2,1-8H3/t20-,21-,22-,24-,27+,28+,29+,30+/m1/s1
InChIKeyBWOMRSOXEVNIRW-AHAJQMICSA-N
MW522.72 g/mol
LogP4.71
Rot. Bonds6

About (3R)-5-[(2S,6R)-2-[(4aS,6R,8aR)-2-[(2S,5R)-5-hydroxy-2,6,6-trimethyloxan-2-yl]-4a-methyl-6,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6-yl]-2,6-dimethyl-3H-pyran-6-yl]-2-methylpentane-2,3-diol

(3R)-5-[(2S,6R)-2-[(4aS,6R,8aR)-2-[(2S,5R)-5-hydroxy-2,6,6-trimethyloxan-2-yl]-4a-methyl-6,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6-yl]-2,6-dimethyl-3H-pyran-6-yl]-2-methylpentane-2,3-diol (PubChem CID 10649694) has the molecular formula C30H50O7 and a molecular weight of 522.72 g/mol. Its IUPAC name is (3R)-5-[(2S,6R)-2-[(4aS,6R,8aR)-2-[(2S,5R)-5-hydroxy-2,6,6-trimethyloxan-2-yl]-4a-methyl-6,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6-yl]-2,6-dimethyl-3H-pyran-6-yl]-2-methylpentane-2,3-diol.

Molecular Properties

Compound Name(3R)-5-[(2S,6R)-2-[(4aS,6R,8aR)-2-[(2S,5R)-5-hydroxy-2,6,6-trimethyloxan-2-yl]-4a-methyl-6,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6-yl]-2,6-dimethyl-3H-pyran-6-yl]-2-methylpentane-2,3-diol
PubChem CID10649694
Molecular FormulaC30H50O7
Molecular Weight522.72 g/mol
Exact Mass522.36
IUPAC Name(3R)-5-[(2S,6R)-2-[(4aS,6R,8aR)-2-[(2S,5R)-5-hydroxy-2,6,6-trimethyloxan-2-yl]-4a-methyl-6,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6-yl]-2,6-dimethyl-3H-pyran-6-yl]-2-methylpentane-2,3-diol
SMILESCC(C)(O)[C@H](O)CC[C@]1(C)C=CC[C@@](C)([C@H]2CC[C@H]3OC([C@]4(C)CC[C@@H](O)C(C)(C)O4)=CC[C@]3(C)O2)O1
InChIInChI=1S/C30H50O7/c1-25(2,33)20(31)12-17-27(5)15-9-16-29(7,37-27)24-11-10-22-28(6,35-24)19-14-23(34-22)30(8)18-13-21(32)26(3,4)36-30/h9,14-15,20-22,24,31-33H,10-13,16-19H2,1-8H3/t20-,21-,22-,24-,27+,28+,29+,30+/m1/s1
InChIKeyBWOMRSOXEVNIRW-AHAJQMICSA-N
XLogP4.71
TPSA97.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.72
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3R)-5-[(2S,6R)-2-[(4aS,6R,8aR)-2-[(2S,5R)-5-hydroxy-2,6,6-trimethyloxan-2-yl]-4a-methyl-6,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6-yl]-2,6-dimethyl-3H-pyran-6-yl]-2-methylpentane-2,3-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-5-[(2S,6R)-2-[(4aS,6R,8aR)-2-[(2S,5R)-5-hydroxy-2,6,6-trimethyloxan-2-yl]-4a-methyl-6,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6-yl]-2,6-dimethyl-3H-pyran-6-yl]-2-methylpentane-2,3-diol?
The IUPAC name of (3R)-5-[(2S,6R)-2-[(4aS,6R,8aR)-2-[(2S,5R)-5-hydroxy-2,6,6-trimethyloxan-2-yl]-4a-methyl-6,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6-yl]-2,6-dimethyl-3H-pyran-6-yl]-2-methylpentane-2,3-diol (CID 10649694) is (3R)-5-[(2S,6R)-2-[(4aS,6R,8aR)-2-[(2S,5R)-5-hydroxy-2,6,6-trimethyloxan-2-yl]-4a-methyl-6,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6-yl]-2,6-dimethyl-3H-pyran-6-yl]-2-methylpentane-2,3-diol.
What is the SMILES notation for (3R)-5-[(2S,6R)-2-[(4aS,6R,8aR)-2-[(2S,5R)-5-hydroxy-2,6,6-trimethyloxan-2-yl]-4a-methyl-6,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6-yl]-2,6-dimethyl-3H-pyran-6-yl]-2-methylpentane-2,3-diol?
The canonical SMILES for (3R)-5-[(2S,6R)-2-[(4aS,6R,8aR)-2-[(2S,5R)-5-hydroxy-2,6,6-trimethyloxan-2-yl]-4a-methyl-6,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6-yl]-2,6-dimethyl-3H-pyran-6-yl]-2-methylpentane-2,3-diol is CC(C)(O)[C@H](O)CC[C@]1(C)C=CC[C@@](C)([C@H]2CC[C@H]3OC([C@]4(C)CC[C@@H](O)C(C)(C)O4)=CC[C@]3(C)O2)O1.
What is the InChIKey of (3R)-5-[(2S,6R)-2-[(4aS,6R,8aR)-2-[(2S,5R)-5-hydroxy-2,6,6-trimethyloxan-2-yl]-4a-methyl-6,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6-yl]-2,6-dimethyl-3H-pyran-6-yl]-2-methylpentane-2,3-diol?
The InChIKey is BWOMRSOXEVNIRW-AHAJQMICSA-N. The full InChI is InChI=1S/C30H50O7/c1-25(2,33)20(31)12-17-27(5)15-9-16-29(7,37-27)24-11-10-22-28(6,35-24)19-14-23(34-22)30(8)18-13-21(32)26(3,4)36-30/h9,14-15,20-22,24,31-33H,10-13,16-19H2,1-8H3/t20-,21-,22-,24-,27+,28+,29+,30+/m1/s1.
What are the key properties of (3R)-5-[(2S,6R)-2-[(4aS,6R,8aR)-2-[(2S,5R)-5-hydroxy-2,6,6-trimethyloxan-2-yl]-4a-methyl-6,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6-yl]-2,6-dimethyl-3H-pyran-6-yl]-2-methylpentane-2,3-diol?
(3R)-5-[(2S,6R)-2-[(4aS,6R,8aR)-2-[(2S,5R)-5-hydroxy-2,6,6-trimethyloxan-2-yl]-4a-methyl-6,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6-yl]-2,6-dimethyl-3H-pyran-6-yl]-2-methylpentane-2,3-diol has a molecular weight of 522.72 g/mol, XLogP of 4.71, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-[(2S,6R)-2-[(4aS,6R,8aR)-2-[(2S,5R)-5-hydroxy-2,6,6-trimethyloxan-2-yl]-4a-methyl-6,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6-yl]-2,6-dimethyl-3H-pyran-6-yl]-2-methylpentane-2,3-diol is sourced from PubChem (CID 10649694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).