(3Z)-3-[2-[(3S)-3-[2-[(1S,3'R,4R)-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

C30H46O6 — CID 50935424

IUPAC(3Z)-3-[2-[(3S)-3-[2-[(1S,3'R,4R)-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]2CCC3(OC2)O[C@@]2(O)CC[C@@]3(C)OC2(C)C)C(C)(C)C1C/C=C1/CCOC1=O
InChIInChI=1S/C30H46O6/c1-20-7-10-23(26(2,3)24(20)12-9-22-14-18-33-25(22)31)11-8-21-13-15-30(34-19-21)28(6)16-17-29(32,36-30)27(4,5)35-28/h9,21,23-24,32H,1,7-8,10-19H2,2-6H3/b22-9-/t21-,23-,24?,28-,29+,30?/m1/s1
InChIKeySCWVCRCOVNDPJB-NVFXQOOQSA-N
MW502.69 g/mol
LogP5.83
Rot. Bonds5

About (3Z)-3-[2-[(3S)-3-[2-[(1S,3'R,4R)-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

(3Z)-3-[2-[(3S)-3-[2-[(1S,3'R,4R)-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 50935424) has the molecular formula C30H46O6 and a molecular weight of 502.69 g/mol. Its IUPAC name is (3Z)-3-[2-[(3S)-3-[2-[(1S,3'R,4R)-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(3Z)-3-[2-[(3S)-3-[2-[(1S,3'R,4R)-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 CID50935424
Molecular FormulaC30H46O6
Molecular Weight502.69 g/mol
Exact Mass502.33
IUPAC Name(3Z)-3-[2-[(3S)-3-[2-[(1S,3'R,4R)-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]2CCC3(OC2)O[C@@]2(O)CC[C@@]3(C)OC2(C)C)C(C)(C)C1C/C=C1/CCOC1=O
InChIInChI=1S/C30H46O6/c1-20-7-10-23(26(2,3)24(20)12-9-22-14-18-33-25(22)31)11-8-21-13-15-30(34-19-21)28(6)16-17-29(32,36-30)27(4,5)35-28/h9,21,23-24,32H,1,7-8,10-19H2,2-6H3/b22-9-/t21-,23-,24?,28-,29+,30?/m1/s1
InChIKeySCWVCRCOVNDPJB-NVFXQOOQSA-N
XLogP5.83
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.69
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3Z)-3-[2-[(3S)-3-[2-[(1S,3'R,4R)-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 with MolForge

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Related Compounds

(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
3-[2-[3-[2-(1-hydroxy-4,6,6-trimethylspiro[2,5-dioxabicyclo[2.2.2]octane-3,6'-oxane]-3'-ylidene)ethyl]-2,2-dimethyl-6-methylidenecyclohexyl]ethylidene]oxolan-2-one
CID 163065134
4-[(E)-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]ethenyl]-2H-furan-5-one
CID 101206902
(3Z,4R)-4-hydroxy-3-[2-[(1S,3S)-3-[(2Z)-2-[(1S,3S,4S)-1-hydroxy-4,6,6-trimethylspiro[2,5-dioxabicyclo[2.2.2]octane-3,6'-oxane]-3'-ylidene]ethyl]-2,2-dimethyl-6-methylidenecyclohexyl]ethylidene]oxolan-2-one
CID 101206901
5-[2-(1-hydroxy-4,6,6-trimethylspiro[2,5-dioxabicyclo[2.2.2]octane-3,6'-oxane]-3'-yl)ethyl]-2,6,6-trimethylcyclohexene-1-carbaldehyde
CID 162814386
(3E)-3-[2-[(5R)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]oxolan-2-one
CID 142079568
(3Z)-3-[2-[(1R,4aR,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]oxolan-2-one
CID 162908957
(3E)-3-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]oxolan-2-one
CID 10881199
(3Z)-3-[2-[(1S,4R,4aR,8aR)-4-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]oxolan-2-one
CID 163005730
(3E)-3-[2-[(1S,4R,8aR)-4-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]oxolan-2-one
CID 10892515
3-[2-(3-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)ethylidene]oxolan-2-one
CID 75022103
[(4Z)-4-[2-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-5-oxooxolan-3-yl] acetate
CID 71589914

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[2-[(3S)-3-[2-[(1S,3'R,4R)-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 (3Z)-3-[2-[(3S)-3-[2-[(1S,3'R,4R)-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 50935424) is (3Z)-3-[2-[(3S)-3-[2-[(1S,3'R,4R)-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 (3Z)-3-[2-[(3S)-3-[2-[(1S,3'R,4R)-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 (3Z)-3-[2-[(3S)-3-[2-[(1S,3'R,4R)-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]2CCC3(OC2)O[C@@]2(O)CC[C@@]3(C)OC2(C)C)C(C)(C)C1C/C=C1/CCOC1=O.
What is the InChIKey of (3Z)-3-[2-[(3S)-3-[2-[(1S,3'R,4R)-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 SCWVCRCOVNDPJB-NVFXQOOQSA-N. The full InChI is InChI=1S/C30H46O6/c1-20-7-10-23(26(2,3)24(20)12-9-22-14-18-33-25(22)31)11-8-21-13-15-30(34-19-21)28(6)16-17-29(32,36-30)27(4,5)35-28/h9,21,23-24,32H,1,7-8,10-19H2,2-6H3/b22-9-/t21-,23-,24?,28-,29+,30?/m1/s1.
What are the key properties of (3Z)-3-[2-[(3S)-3-[2-[(1S,3'R,4R)-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?
(3Z)-3-[2-[(3S)-3-[2-[(1S,3'R,4R)-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 502.69 g/mol, XLogP of 5.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[2-[(3S)-3-[2-[(1S,3'R,4R)-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 50935424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).