(3'R,5'Z,8Z,11S)-6',8-dimethyl-3',11-bis(prop-1-en-2-yl)spiro[3,4,5,6,7,10,11,12-octahydrocyclodeca[b]pyran-2,10'-cyclodec-5-ene]-1'-one

C30H44O2 — CID 90662491

IUPAC(3'R,5'Z,8Z,11S)-6',8-dimethyl-3',11-bis(prop-1-en-2-yl)spiro[3,4,5,6,7,10,11,12-octahydrocyclodeca[b]pyran-2,10'-cyclodec-5-ene]-1'-one
SMILESC=C(C)[C@@H]1C/C=C(/C)CCCC2(CCC3=C(C[C@@H](C(=C)C)C/C=C(/C)CCC3)O2)C(=O)C1
InChIInChI=1S/C30H44O2/c1-21(2)26-14-12-23(5)9-7-11-25-16-18-30(32-28(25)19-26)17-8-10-24(6)13-15-27(22(3)4)20-29(30)31/h12-13,26-27H,1,3,7-11,14-20H2,2,4-6H3/b23-12-,24-13-/t26-,27+,30?/m0/s1
InChIKeyDMKVPFLNEBAOOV-CCJVWLITSA-N
MW436.68 g/mol
LogP8.56
Rot. Bonds2

About (3'R,5'Z,8Z,11S)-6',8-dimethyl-3',11-bis(prop-1-en-2-yl)spiro[3,4,5,6,7,10,11,12-octahydrocyclodeca[b]pyran-2,10'-cyclodec-5-ene]-1'-one

(3'R,5'Z,8Z,11S)-6',8-dimethyl-3',11-bis(prop-1-en-2-yl)spiro[3,4,5,6,7,10,11,12-octahydrocyclodeca[b]pyran-2,10'-cyclodec-5-ene]-1'-one (PubChem CID 90662491) has the molecular formula C30H44O2 and a molecular weight of 436.68 g/mol. Its IUPAC name is (3'R,5'Z,8Z,11S)-6',8-dimethyl-3',11-bis(prop-1-en-2-yl)spiro[3,4,5,6,7,10,11,12-octahydrocyclodeca[b]pyran-2,10'-cyclodec-5-ene]-1'-one.

Molecular Properties

Compound Name(3'R,5'Z,8Z,11S)-6',8-dimethyl-3',11-bis(prop-1-en-2-yl)spiro[3,4,5,6,7,10,11,12-octahydrocyclodeca[b]pyran-2,10'-cyclodec-5-ene]-1'-one
PubChem CID90662491
Molecular FormulaC30H44O2
Molecular Weight436.68 g/mol
Exact Mass436.33
IUPAC Name(3'R,5'Z,8Z,11S)-6',8-dimethyl-3',11-bis(prop-1-en-2-yl)spiro[3,4,5,6,7,10,11,12-octahydrocyclodeca[b]pyran-2,10'-cyclodec-5-ene]-1'-one
SMILESC=C(C)[C@@H]1C/C=C(/C)CCCC2(CCC3=C(C[C@@H](C(=C)C)C/C=C(/C)CCC3)O2)C(=O)C1
InChIInChI=1S/C30H44O2/c1-21(2)26-14-12-23(5)9-7-11-25-16-18-30(32-28(25)19-26)17-8-10-24(6)13-15-27(22(3)4)20-29(30)31/h12-13,26-27H,1,3,7-11,14-20H2,2,4-6H3/b23-12-,24-13-/t26-,27+,30?/m0/s1
InChIKeyDMKVPFLNEBAOOV-CCJVWLITSA-N
XLogP8.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.68
LogP ≤ 58.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3'R,5'Z,8Z,11S)-6',8-dimethyl-3',11-bis(prop-1-en-2-yl)spiro[3,4,5,6,7,10,11,12-octahydrocyclodeca[b]pyran-2,10'-cyclodec-5-ene]-1'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3'R,5'Z,8Z,11S)-6',8-dimethyl-3',11-bis(prop-1-en-2-yl)spiro[3,4,5,6,7,10,11,12-octahydrocyclodeca[b]pyran-2,10'-cyclodec-5-ene]-1'-one?
The IUPAC name of (3'R,5'Z,8Z,11S)-6',8-dimethyl-3',11-bis(prop-1-en-2-yl)spiro[3,4,5,6,7,10,11,12-octahydrocyclodeca[b]pyran-2,10'-cyclodec-5-ene]-1'-one (CID 90662491) is (3'R,5'Z,8Z,11S)-6',8-dimethyl-3',11-bis(prop-1-en-2-yl)spiro[3,4,5,6,7,10,11,12-octahydrocyclodeca[b]pyran-2,10'-cyclodec-5-ene]-1'-one.
What is the SMILES notation for (3'R,5'Z,8Z,11S)-6',8-dimethyl-3',11-bis(prop-1-en-2-yl)spiro[3,4,5,6,7,10,11,12-octahydrocyclodeca[b]pyran-2,10'-cyclodec-5-ene]-1'-one?
The canonical SMILES for (3'R,5'Z,8Z,11S)-6',8-dimethyl-3',11-bis(prop-1-en-2-yl)spiro[3,4,5,6,7,10,11,12-octahydrocyclodeca[b]pyran-2,10'-cyclodec-5-ene]-1'-one is C=C(C)[C@@H]1C/C=C(/C)CCCC2(CCC3=C(C[C@@H](C(=C)C)C/C=C(/C)CCC3)O2)C(=O)C1.
What is the InChIKey of (3'R,5'Z,8Z,11S)-6',8-dimethyl-3',11-bis(prop-1-en-2-yl)spiro[3,4,5,6,7,10,11,12-octahydrocyclodeca[b]pyran-2,10'-cyclodec-5-ene]-1'-one?
The InChIKey is DMKVPFLNEBAOOV-CCJVWLITSA-N. The full InChI is InChI=1S/C30H44O2/c1-21(2)26-14-12-23(5)9-7-11-25-16-18-30(32-28(25)19-26)17-8-10-24(6)13-15-27(22(3)4)20-29(30)31/h12-13,26-27H,1,3,7-11,14-20H2,2,4-6H3/b23-12-,24-13-/t26-,27+,30?/m0/s1.
What are the key properties of (3'R,5'Z,8Z,11S)-6',8-dimethyl-3',11-bis(prop-1-en-2-yl)spiro[3,4,5,6,7,10,11,12-octahydrocyclodeca[b]pyran-2,10'-cyclodec-5-ene]-1'-one?
(3'R,5'Z,8Z,11S)-6',8-dimethyl-3',11-bis(prop-1-en-2-yl)spiro[3,4,5,6,7,10,11,12-octahydrocyclodeca[b]pyran-2,10'-cyclodec-5-ene]-1'-one has a molecular weight of 436.68 g/mol, XLogP of 8.56, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3'R,5'Z,8Z,11S)-6',8-dimethyl-3',11-bis(prop-1-en-2-yl)spiro[3,4,5,6,7,10,11,12-octahydrocyclodeca[b]pyran-2,10'-cyclodec-5-ene]-1'-one is sourced from PubChem (CID 90662491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).