(3E,4S)-4-hydroxy-3-[2-[(1S,3R)-3-[2-[(1S,3S,3'R,4S)-1-hydroxy-4,6,6-trimethylspiro[2,5-dioxabicyclo[2.2.2]octane-3,6'-oxane]-3'-yl]ethyl]-2,2-dimethyl-6-methylidenecyclohexyl]ethylidene]oxolan-2-one

C30H46O7 — CID 163194684

IUPAC(3E,4S)-4-hydroxy-3-[2-[(1S,3R)-3-[2-[(1S,3S,3'R,4S)-1-hydroxy-4,6,6-trimethylspiro[2,5-dioxabicyclo[2.2.2]octane-3,6'-oxane]-3'-yl]ethyl]-2,2-dimethyl-6-methylidenecyclohexyl]ethylidene]oxolan-2-one
SMILESC=C1CC[C@@H](CC[C@@H]2CC[C@]3(OC2)O[C@@]2(O)CC[C@]3(C)OC2(C)C)C(C)(C)[C@H]1C/C=C1/C(=O)OC[C@H]1O
InChIInChI=1S/C30H46O7/c1-19-7-9-21(26(2,3)23(19)12-11-22-24(31)18-34-25(22)32)10-8-20-13-14-30(35-17-20)28(6)15-16-29(33,37-30)27(4,5)36-28/h11,20-21,23-24,31,33H,1,7-10,12-18H2,2-6H3/b22-11+/t20-,21+,23+,24-,28+,29+,30+/m1/s1
InChIKeyXBFKDCJZZMKUOR-BKHMXBAFSA-N
MW518.69 g/mol
LogP4.80
Rot. Bonds5

About (3E,4S)-4-hydroxy-3-[2-[(1S,3R)-3-[2-[(1S,3S,3'R,4S)-1-hydroxy-4,6,6-trimethylspiro[2,5-dioxabicyclo[2.2.2]octane-3,6'-oxane]-3'-yl]ethyl]-2,2-dimethyl-6-methylidenecyclohexyl]ethylidene]oxolan-2-one

(3E,4S)-4-hydroxy-3-[2-[(1S,3R)-3-[2-[(1S,3S,3'R,4S)-1-hydroxy-4,6,6-trimethylspiro[2,5-dioxabicyclo[2.2.2]octane-3,6'-oxane]-3'-yl]ethyl]-2,2-dimethyl-6-methylidenecyclohexyl]ethylidene]oxolan-2-one (PubChem CID 163194684) has the molecular formula C30H46O7 and a molecular weight of 518.69 g/mol. Its IUPAC name is (3E,4S)-4-hydroxy-3-[2-[(1S,3R)-3-[2-[(1S,3S,3'R,4S)-1-hydroxy-4,6,6-trimethylspiro[2,5-dioxabicyclo[2.2.2]octane-3,6'-oxane]-3'-yl]ethyl]-2,2-dimethyl-6-methylidenecyclohexyl]ethylidene]oxolan-2-one.

Molecular Properties

Compound Name(3E,4S)-4-hydroxy-3-[2-[(1S,3R)-3-[2-[(1S,3S,3'R,4S)-1-hydroxy-4,6,6-trimethylspiro[2,5-dioxabicyclo[2.2.2]octane-3,6'-oxane]-3'-yl]ethyl]-2,2-dimethyl-6-methylidenecyclohexyl]ethylidene]oxolan-2-one
PubChem CID163194684
Molecular FormulaC30H46O7
Molecular Weight518.69 g/mol
Exact Mass518.32
IUPAC Name(3E,4S)-4-hydroxy-3-[2-[(1S,3R)-3-[2-[(1S,3S,3'R,4S)-1-hydroxy-4,6,6-trimethylspiro[2,5-dioxabicyclo[2.2.2]octane-3,6'-oxane]-3'-yl]ethyl]-2,2-dimethyl-6-methylidenecyclohexyl]ethylidene]oxolan-2-one
SMILESC=C1CC[C@@H](CC[C@@H]2CC[C@]3(OC2)O[C@@]2(O)CC[C@]3(C)OC2(C)C)C(C)(C)[C@H]1C/C=C1/C(=O)OC[C@H]1O
InChIInChI=1S/C30H46O7/c1-19-7-9-21(26(2,3)23(19)12-11-22-24(31)18-34-25(22)32)10-8-20-13-14-30(35-17-20)28(6)15-16-29(33,37-30)27(4,5)36-28/h11,20-21,23-24,31,33H,1,7-10,12-18H2,2-6H3/b22-11+/t20-,21+,23+,24-,28+,29+,30+/m1/s1
InChIKeyXBFKDCJZZMKUOR-BKHMXBAFSA-N
XLogP4.80
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.69
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E,4S)-4-hydroxy-3-[2-[(1S,3R)-3-[2-[(1S,3S,3'R,4S)-1-hydroxy-4,6,6-trimethylspiro[2,5-dioxabicyclo[2.2.2]octane-3,6'-oxane]-3'-yl]ethyl]-2,2-dimethyl-6-methylidenecyclohexyl]ethylidene]oxolan-2-one?
The IUPAC name of (3E,4S)-4-hydroxy-3-[2-[(1S,3R)-3-[2-[(1S,3S,3'R,4S)-1-hydroxy-4,6,6-trimethylspiro[2,5-dioxabicyclo[2.2.2]octane-3,6'-oxane]-3'-yl]ethyl]-2,2-dimethyl-6-methylidenecyclohexyl]ethylidene]oxolan-2-one (CID 163194684) is (3E,4S)-4-hydroxy-3-[2-[(1S,3R)-3-[2-[(1S,3S,3'R,4S)-1-hydroxy-4,6,6-trimethylspiro[2,5-dioxabicyclo[2.2.2]octane-3,6'-oxane]-3'-yl]ethyl]-2,2-dimethyl-6-methylidenecyclohexyl]ethylidene]oxolan-2-one.
What is the SMILES notation for (3E,4S)-4-hydroxy-3-[2-[(1S,3R)-3-[2-[(1S,3S,3'R,4S)-1-hydroxy-4,6,6-trimethylspiro[2,5-dioxabicyclo[2.2.2]octane-3,6'-oxane]-3'-yl]ethyl]-2,2-dimethyl-6-methylidenecyclohexyl]ethylidene]oxolan-2-one?
The canonical SMILES for (3E,4S)-4-hydroxy-3-[2-[(1S,3R)-3-[2-[(1S,3S,3'R,4S)-1-hydroxy-4,6,6-trimethylspiro[2,5-dioxabicyclo[2.2.2]octane-3,6'-oxane]-3'-yl]ethyl]-2,2-dimethyl-6-methylidenecyclohexyl]ethylidene]oxolan-2-one is C=C1CC[C@@H](CC[C@@H]2CC[C@]3(OC2)O[C@@]2(O)CC[C@]3(C)OC2(C)C)C(C)(C)[C@H]1C/C=C1/C(=O)OC[C@H]1O.
What is the InChIKey of (3E,4S)-4-hydroxy-3-[2-[(1S,3R)-3-[2-[(1S,3S,3'R,4S)-1-hydroxy-4,6,6-trimethylspiro[2,5-dioxabicyclo[2.2.2]octane-3,6'-oxane]-3'-yl]ethyl]-2,2-dimethyl-6-methylidenecyclohexyl]ethylidene]oxolan-2-one?
The InChIKey is XBFKDCJZZMKUOR-BKHMXBAFSA-N. The full InChI is InChI=1S/C30H46O7/c1-19-7-9-21(26(2,3)23(19)12-11-22-24(31)18-34-25(22)32)10-8-20-13-14-30(35-17-20)28(6)15-16-29(33,37-30)27(4,5)36-28/h11,20-21,23-24,31,33H,1,7-10,12-18H2,2-6H3/b22-11+/t20-,21+,23+,24-,28+,29+,30+/m1/s1.
What are the key properties of (3E,4S)-4-hydroxy-3-[2-[(1S,3R)-3-[2-[(1S,3S,3'R,4S)-1-hydroxy-4,6,6-trimethylspiro[2,5-dioxabicyclo[2.2.2]octane-3,6'-oxane]-3'-yl]ethyl]-2,2-dimethyl-6-methylidenecyclohexyl]ethylidene]oxolan-2-one?
(3E,4S)-4-hydroxy-3-[2-[(1S,3R)-3-[2-[(1S,3S,3'R,4S)-1-hydroxy-4,6,6-trimethylspiro[2,5-dioxabicyclo[2.2.2]octane-3,6'-oxane]-3'-yl]ethyl]-2,2-dimethyl-6-methylidenecyclohexyl]ethylidene]oxolan-2-one has a molecular weight of 518.69 g/mol, XLogP of 4.80, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,4S)-4-hydroxy-3-[2-[(1S,3R)-3-[2-[(1S,3S,3'R,4S)-1-hydroxy-4,6,6-trimethylspiro[2,5-dioxabicyclo[2.2.2]octane-3,6'-oxane]-3'-yl]ethyl]-2,2-dimethyl-6-methylidenecyclohexyl]ethylidene]oxolan-2-one is sourced from PubChem (CID 163194684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).