(4S,6S)-6-[(4R,6E,8S,10E,12S)-12-hydroxy-4,8-bis(triethylsilyloxy)pentadeca-6,10,14-trienyl]-4-methyloxan-2-one

C33H62O5Si2 — CID 102497066

IUPAC(4S,6S)-6-[(4R,6E,8S,10E,12S)-12-hydroxy-4,8-bis(triethylsilyloxy)pentadeca-6,10,14-trienyl]-4-methyloxan-2-one
SMILESC=CC[C@H](O)/C=C/C[C@@H](/C=C/C[C@@H](CCC[C@H]1C[C@H](C)CC(=O)O1)O[Si](CC)(CC)CC)O[Si](CC)(CC)CC
InChIInChI=1S/C33H62O5Si2/c1-9-19-29(34)20-16-21-30(37-39(10-2,11-3)12-4)22-17-23-31(38-40(13-5,14-6)15-7)24-18-25-32-26-28(8)27-33(35)36-32/h9,16-17,20,22,28-32,34H,1,10-15,18-19,21,23-27H2,2-8H3/b20-16+,22-17+/t28-,29-,30-,31-,32-/m0/s1
InChIKeyNNHMMCLLOSKXRP-PQQVOIFOSA-N
MW595.03 g/mol
LogP9.11
Rot. Bonds22

About (4S,6S)-6-[(4R,6E,8S,10E,12S)-12-hydroxy-4,8-bis(triethylsilyloxy)pentadeca-6,10,14-trienyl]-4-methyloxan-2-one

(4S,6S)-6-[(4R,6E,8S,10E,12S)-12-hydroxy-4,8-bis(triethylsilyloxy)pentadeca-6,10,14-trienyl]-4-methyloxan-2-one (PubChem CID 102497066) has the molecular formula C33H62O5Si2 and a molecular weight of 595.03 g/mol. Its IUPAC name is (4S,6S)-6-[(4R,6E,8S,10E,12S)-12-hydroxy-4,8-bis(triethylsilyloxy)pentadeca-6,10,14-trienyl]-4-methyloxan-2-one.

Molecular Properties

Compound Name(4S,6S)-6-[(4R,6E,8S,10E,12S)-12-hydroxy-4,8-bis(triethylsilyloxy)pentadeca-6,10,14-trienyl]-4-methyloxan-2-one
PubChem CID102497066
Molecular FormulaC33H62O5Si2
Molecular Weight595.03 g/mol
Exact Mass594.41
IUPAC Name(4S,6S)-6-[(4R,6E,8S,10E,12S)-12-hydroxy-4,8-bis(triethylsilyloxy)pentadeca-6,10,14-trienyl]-4-methyloxan-2-one
SMILESC=CC[C@H](O)/C=C/C[C@@H](/C=C/C[C@@H](CCC[C@H]1C[C@H](C)CC(=O)O1)O[Si](CC)(CC)CC)O[Si](CC)(CC)CC
InChIInChI=1S/C33H62O5Si2/c1-9-19-29(34)20-16-21-30(37-39(10-2,11-3)12-4)22-17-23-31(38-40(13-5,14-6)15-7)24-18-25-32-26-28(8)27-33(35)36-32/h9,16-17,20,22,28-32,34H,1,10-15,18-19,21,23-27H2,2-8H3/b20-16+,22-17+/t28-,29-,30-,31-,32-/m0/s1
InChIKeyNNHMMCLLOSKXRP-PQQVOIFOSA-N
XLogP9.11
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.03
LogP ≤ 59.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Zincophorin
CID 11757702
Griseochelin
CID 6438636
2-[5-Methyl-6-(3,5,7,13-tetrahydroxy-4,6,12,14,16-pentamethylnonadeca-10,14-dien-2-yl)oxan-2-yl]propanoic acid
CID 125703
2-[5-Methyl-6-(3,5,7,13-tetrahydroxy-4,6,12,14,16-pentamethylnonadeca-10,14,18-trien-2-yl)oxan-2-yl]propanoic acid
CID 3083021
(6R)-6-[(1S,2S)-2-[(1S,2E,4S,6Z)-1,4-dihydroxydodeca-2,6-dienyl]cyclopropyl]oxan-2-one
CID 11809854
(6R)-6-[(1S,2S)-2-[(1S,2E,4S,6E)-1,4-dihydroxydodeca-2,6-dienyl]cyclopropyl]oxan-2-one
CID 101680652
(6R)-6-[(1S,2S)-2-[(1R,2E,4S,6E)-1,4-dihydroxydodeca-2,6-dienyl]cyclopropyl]oxan-2-one
CID 101680653
(6R)-6-[(1S,2S)-2-[(1S,2E,4S,6E,9E)-1,4-dihydroxydodeca-2,6,9-trienyl]cyclopropyl]oxan-2-one
CID 101680654
(6R)-6-[(1S,2S)-2-[(1R,2E,4S,6E,9E)-1,4-dihydroxydodeca-2,6,9-trienyl]cyclopropyl]oxan-2-one
CID 101680655
CP 78545
CID 119081396
24-Dehydrozincophorin
CID 134692104
(2R)-2-[(2S,5R,6S)-5-methyl-6-[(2R,3R,4S,5R,6S,7R,10E,12R,13S,14E,16R)-3,5,7,13-tetrahydroxy-4,6,12,14,16-pentamethylnonadeca-10,14,18-trien-2-yl]oxan-2-yl]propanoic acid
CID 162907739

Frequently Asked Questions

What is the IUPAC name of (4S,6S)-6-[(4R,6E,8S,10E,12S)-12-hydroxy-4,8-bis(triethylsilyloxy)pentadeca-6,10,14-trienyl]-4-methyloxan-2-one?
The IUPAC name of (4S,6S)-6-[(4R,6E,8S,10E,12S)-12-hydroxy-4,8-bis(triethylsilyloxy)pentadeca-6,10,14-trienyl]-4-methyloxan-2-one (CID 102497066) is (4S,6S)-6-[(4R,6E,8S,10E,12S)-12-hydroxy-4,8-bis(triethylsilyloxy)pentadeca-6,10,14-trienyl]-4-methyloxan-2-one.
What is the SMILES notation for (4S,6S)-6-[(4R,6E,8S,10E,12S)-12-hydroxy-4,8-bis(triethylsilyloxy)pentadeca-6,10,14-trienyl]-4-methyloxan-2-one?
The canonical SMILES for (4S,6S)-6-[(4R,6E,8S,10E,12S)-12-hydroxy-4,8-bis(triethylsilyloxy)pentadeca-6,10,14-trienyl]-4-methyloxan-2-one is C=CC[C@H](O)/C=C/C[C@@H](/C=C/C[C@@H](CCC[C@H]1C[C@H](C)CC(=O)O1)O[Si](CC)(CC)CC)O[Si](CC)(CC)CC.
What is the InChIKey of (4S,6S)-6-[(4R,6E,8S,10E,12S)-12-hydroxy-4,8-bis(triethylsilyloxy)pentadeca-6,10,14-trienyl]-4-methyloxan-2-one?
The InChIKey is NNHMMCLLOSKXRP-PQQVOIFOSA-N. The full InChI is InChI=1S/C33H62O5Si2/c1-9-19-29(34)20-16-21-30(37-39(10-2,11-3)12-4)22-17-23-31(38-40(13-5,14-6)15-7)24-18-25-32-26-28(8)27-33(35)36-32/h9,16-17,20,22,28-32,34H,1,10-15,18-19,21,23-27H2,2-8H3/b20-16+,22-17+/t28-,29-,30-,31-,32-/m0/s1.
What are the key properties of (4S,6S)-6-[(4R,6E,8S,10E,12S)-12-hydroxy-4,8-bis(triethylsilyloxy)pentadeca-6,10,14-trienyl]-4-methyloxan-2-one?
(4S,6S)-6-[(4R,6E,8S,10E,12S)-12-hydroxy-4,8-bis(triethylsilyloxy)pentadeca-6,10,14-trienyl]-4-methyloxan-2-one has a molecular weight of 595.03 g/mol, XLogP of 9.11, 22 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S)-6-[(4R,6E,8S,10E,12S)-12-hydroxy-4,8-bis(triethylsilyloxy)pentadeca-6,10,14-trienyl]-4-methyloxan-2-one is sourced from PubChem (CID 102497066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).