(2R,3R,6S,8S)-3-hydroxy-6-triethylsilyloxy-2-[(4S,5R,6S)-2,2,5-trimethyl-6-[(E,2S)-4-methylhex-4-en-2-yl]-1,3-dioxan-4-yl]-8-[(4S,5R,6R)-2,2,5-trimethyl-6-prop-1-en-2-yl-1,3-dioxan-4-yl]nonan-5-one

C39H72O7Si — CID 23630432

IUPAC(2R,3R,6S,8S)-3-hydroxy-6-triethylsilyloxy-2-[(4S,5R,6S)-2,2,5-trimethyl-6-[(E,2S)-4-methylhex-4-en-2-yl]-1,3-dioxan-4-yl]-8-[(4S,5R,6R)-2,2,5-trimethyl-6-prop-1-en-2-yl-1,3-dioxan-4-yl]nonan-5-one
SMILESC=C(C)[C@@H]1OC(C)(C)O[C@@H]([C@@H](C)C[C@H](O[Si](CC)(CC)CC)C(=O)C[C@@H](O)[C@@H](C)[C@@H]2OC(C)(C)O[C@@H]([C@@H](C)C/C(C)=C/C)[C@H]2C)[C@H]1C
InChIInChI=1S/C39H72O7Si/c1-17-25(7)21-26(8)35-30(12)37(45-39(15,16)43-35)28(10)31(40)23-32(41)33(46-47(18-2,19-3)20-4)22-27(9)36-29(11)34(24(5)6)42-38(13,14)44-36/h17,26-31,33-37,40H,5,18-23H2,1-4,6-16H3/b25-17+/t26-,27-,28+,29-,30+,31+,33-,34-,35-,36-,37-/m0/s1
InChIKeyGOCLTGARYVOGRQ-DOUYEEIOSA-N
MW681.08 g/mol
LogP9.24
Rot. Bonds17

About (2R,3R,6S,8S)-3-hydroxy-6-triethylsilyloxy-2-[(4S,5R,6S)-2,2,5-trimethyl-6-[(E,2S)-4-methylhex-4-en-2-yl]-1,3-dioxan-4-yl]-8-[(4S,5R,6R)-2,2,5-trimethyl-6-prop-1-en-2-yl-1,3-dioxan-4-yl]nonan-5-one

(2R,3R,6S,8S)-3-hydroxy-6-triethylsilyloxy-2-[(4S,5R,6S)-2,2,5-trimethyl-6-[(E,2S)-4-methylhex-4-en-2-yl]-1,3-dioxan-4-yl]-8-[(4S,5R,6R)-2,2,5-trimethyl-6-prop-1-en-2-yl-1,3-dioxan-4-yl]nonan-5-one (PubChem CID 23630432) has the molecular formula C39H72O7Si and a molecular weight of 681.08 g/mol. Its IUPAC name is (2R,3R,6S,8S)-3-hydroxy-6-triethylsilyloxy-2-[(4S,5R,6S)-2,2,5-trimethyl-6-[(E,2S)-4-methylhex-4-en-2-yl]-1,3-dioxan-4-yl]-8-[(4S,5R,6R)-2,2,5-trimethyl-6-prop-1-en-2-yl-1,3-dioxan-4-yl]nonan-5-one.

Molecular Properties

Compound Name(2R,3R,6S,8S)-3-hydroxy-6-triethylsilyloxy-2-[(4S,5R,6S)-2,2,5-trimethyl-6-[(E,2S)-4-methylhex-4-en-2-yl]-1,3-dioxan-4-yl]-8-[(4S,5R,6R)-2,2,5-trimethyl-6-prop-1-en-2-yl-1,3-dioxan-4-yl]nonan-5-one
PubChem CID23630432
Molecular FormulaC39H72O7Si
Molecular Weight681.08 g/mol
Exact Mass680.50
IUPAC Name(2R,3R,6S,8S)-3-hydroxy-6-triethylsilyloxy-2-[(4S,5R,6S)-2,2,5-trimethyl-6-[(E,2S)-4-methylhex-4-en-2-yl]-1,3-dioxan-4-yl]-8-[(4S,5R,6R)-2,2,5-trimethyl-6-prop-1-en-2-yl-1,3-dioxan-4-yl]nonan-5-one
SMILESC=C(C)[C@@H]1OC(C)(C)O[C@@H]([C@@H](C)C[C@H](O[Si](CC)(CC)CC)C(=O)C[C@@H](O)[C@@H](C)[C@@H]2OC(C)(C)O[C@@H]([C@@H](C)C/C(C)=C/C)[C@H]2C)[C@H]1C
InChIInChI=1S/C39H72O7Si/c1-17-25(7)21-26(8)35-30(12)37(45-39(15,16)43-35)28(10)31(40)23-32(41)33(46-47(18-2,19-3)20-4)22-27(9)36-29(11)34(24(5)6)42-38(13,14)44-36/h17,26-31,33-37,40H,5,18-23H2,1-4,6-16H3/b25-17+/t26-,27-,28+,29-,30+,31+,33-,34-,35-,36-,37-/m0/s1
InChIKeyGOCLTGARYVOGRQ-DOUYEEIOSA-N
XLogP9.24
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.08
LogP ≤ 59.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,6S,8S)-3-hydroxy-6-triethylsilyloxy-2-[(4S,5R,6S)-2,2,5-trimethyl-6-[(E,2S)-4-methylhex-4-en-2-yl]-1,3-dioxan-4-yl]-8-[(4S,5R,6R)-2,2,5-trimethyl-6-prop-1-en-2-yl-1,3-dioxan-4-yl]nonan-5-one?
The IUPAC name of (2R,3R,6S,8S)-3-hydroxy-6-triethylsilyloxy-2-[(4S,5R,6S)-2,2,5-trimethyl-6-[(E,2S)-4-methylhex-4-en-2-yl]-1,3-dioxan-4-yl]-8-[(4S,5R,6R)-2,2,5-trimethyl-6-prop-1-en-2-yl-1,3-dioxan-4-yl]nonan-5-one (CID 23630432) is (2R,3R,6S,8S)-3-hydroxy-6-triethylsilyloxy-2-[(4S,5R,6S)-2,2,5-trimethyl-6-[(E,2S)-4-methylhex-4-en-2-yl]-1,3-dioxan-4-yl]-8-[(4S,5R,6R)-2,2,5-trimethyl-6-prop-1-en-2-yl-1,3-dioxan-4-yl]nonan-5-one.
What is the SMILES notation for (2R,3R,6S,8S)-3-hydroxy-6-triethylsilyloxy-2-[(4S,5R,6S)-2,2,5-trimethyl-6-[(E,2S)-4-methylhex-4-en-2-yl]-1,3-dioxan-4-yl]-8-[(4S,5R,6R)-2,2,5-trimethyl-6-prop-1-en-2-yl-1,3-dioxan-4-yl]nonan-5-one?
The canonical SMILES for (2R,3R,6S,8S)-3-hydroxy-6-triethylsilyloxy-2-[(4S,5R,6S)-2,2,5-trimethyl-6-[(E,2S)-4-methylhex-4-en-2-yl]-1,3-dioxan-4-yl]-8-[(4S,5R,6R)-2,2,5-trimethyl-6-prop-1-en-2-yl-1,3-dioxan-4-yl]nonan-5-one is C=C(C)[C@@H]1OC(C)(C)O[C@@H]([C@@H](C)C[C@H](O[Si](CC)(CC)CC)C(=O)C[C@@H](O)[C@@H](C)[C@@H]2OC(C)(C)O[C@@H]([C@@H](C)C/C(C)=C/C)[C@H]2C)[C@H]1C.
What is the InChIKey of (2R,3R,6S,8S)-3-hydroxy-6-triethylsilyloxy-2-[(4S,5R,6S)-2,2,5-trimethyl-6-[(E,2S)-4-methylhex-4-en-2-yl]-1,3-dioxan-4-yl]-8-[(4S,5R,6R)-2,2,5-trimethyl-6-prop-1-en-2-yl-1,3-dioxan-4-yl]nonan-5-one?
The InChIKey is GOCLTGARYVOGRQ-DOUYEEIOSA-N. The full InChI is InChI=1S/C39H72O7Si/c1-17-25(7)21-26(8)35-30(12)37(45-39(15,16)43-35)28(10)31(40)23-32(41)33(46-47(18-2,19-3)20-4)22-27(9)36-29(11)34(24(5)6)42-38(13,14)44-36/h17,26-31,33-37,40H,5,18-23H2,1-4,6-16H3/b25-17+/t26-,27-,28+,29-,30+,31+,33-,34-,35-,36-,37-/m0/s1.
What are the key properties of (2R,3R,6S,8S)-3-hydroxy-6-triethylsilyloxy-2-[(4S,5R,6S)-2,2,5-trimethyl-6-[(E,2S)-4-methylhex-4-en-2-yl]-1,3-dioxan-4-yl]-8-[(4S,5R,6R)-2,2,5-trimethyl-6-prop-1-en-2-yl-1,3-dioxan-4-yl]nonan-5-one?
(2R,3R,6S,8S)-3-hydroxy-6-triethylsilyloxy-2-[(4S,5R,6S)-2,2,5-trimethyl-6-[(E,2S)-4-methylhex-4-en-2-yl]-1,3-dioxan-4-yl]-8-[(4S,5R,6R)-2,2,5-trimethyl-6-prop-1-en-2-yl-1,3-dioxan-4-yl]nonan-5-one has a molecular weight of 681.08 g/mol, XLogP of 9.24, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,6S,8S)-3-hydroxy-6-triethylsilyloxy-2-[(4S,5R,6S)-2,2,5-trimethyl-6-[(E,2S)-4-methylhex-4-en-2-yl]-1,3-dioxan-4-yl]-8-[(4S,5R,6R)-2,2,5-trimethyl-6-prop-1-en-2-yl-1,3-dioxan-4-yl]nonan-5-one is sourced from PubChem (CID 23630432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).