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

C30H44O2 — CID 146018137

IUPAC(3'R,5'Z,8Z,11S)-6',8-dimethyl-3',11-bis(prop-1-en-2-yl)spiro[2,4,5,6,7,10,11,12-octahydrocyclodeca[b]pyran-3,10'-cyclodec-5-ene]-1'-one
SMILESC=C(C)[C@@H]1C/C=C(/C)CCCC2(COC3=C(CCC/C(C)=C\C[C@H](C(=C)C)C3)C2)C(=O)C1
InChIInChI=1S/C30H44O2/c1-21(2)25-14-12-23(5)9-7-11-27-19-30(20-32-28(27)17-25)16-8-10-24(6)13-15-26(22(3)4)18-29(30)31/h12-13,25-26H,1,3,7-11,14-20H2,2,4-6H3/b23-12-,24-13-/t25-,26+,30?/m0/s1
InChIKeyYYFLXRKFUFVJBL-RDXGRFCESA-N
MW436.68 g/mol
LogP8.42
Rot. Bonds2

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

(3'R,5'Z,8Z,11S)-6',8-dimethyl-3',11-bis(prop-1-en-2-yl)spiro[2,4,5,6,7,10,11,12-octahydrocyclodeca[b]pyran-3,10'-cyclodec-5-ene]-1'-one (PubChem CID 146018137) 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[2,4,5,6,7,10,11,12-octahydrocyclodeca[b]pyran-3,10'-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[2,4,5,6,7,10,11,12-octahydrocyclodeca[b]pyran-3,10'-cyclodec-5-ene]-1'-one
PubChem CID146018137
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[2,4,5,6,7,10,11,12-octahydrocyclodeca[b]pyran-3,10'-cyclodec-5-ene]-1'-one
SMILESC=C(C)[C@@H]1C/C=C(/C)CCCC2(COC3=C(CCC/C(C)=C\C[C@H](C(=C)C)C3)C2)C(=O)C1
InChIInChI=1S/C30H44O2/c1-21(2)25-14-12-23(5)9-7-11-27-19-30(20-32-28(27)17-25)16-8-10-24(6)13-15-26(22(3)4)18-29(30)31/h12-13,25-26H,1,3,7-11,14-20H2,2,4-6H3/b23-12-,24-13-/t25-,26+,30?/m0/s1
InChIKeyYYFLXRKFUFVJBL-RDXGRFCESA-N
XLogP8.42
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 ≤ 58.42
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[2,4,5,6,7,10,11,12-octahydrocyclodeca[b]pyran-3,10'-cyclodec-5-ene]-1'-one with MolForge

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Related Compounds

(6R,11S)-3-methoxy-2,4,4-trimethyl-8-(4-methylpent-3-enyl)-11-propan-2-ylspiro[5.5]undeca-2,8-diene-1,5-dione
CID 145977592
(6S,11S)-3-methoxy-2,4,4-trimethyl-9-(4-methylpent-3-enyl)-11-propan-2-ylspiro[5.5]undeca-2,8-diene-1,5-dione
CID 145966067
Sollasin E
CID 9970696
(11S)-3-methoxy-2,4,4-trimethyl-9-(4-methylpent-3-enyl)-11-propan-2-ylspiro[5.5]undeca-2,8-diene-1,5-dione
CID 163081537
7,7-Dimethyl-3,3,4a-tris(3-methylbut-2-enyl)-5,6-dihydrochromene-2,4-dione
CID 90871489
[(3R)-3-[[(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]methyl]-4-oxopentyl] 2,2-dimethylpropanoate
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7,7-Dimethyl-3,3,4a-tris(3-methylbut-2-enyl)-4a,5,6,7-tetrahydro-2H-chromene-2,4(3H)-dione
CID 139077011
(4s,5s)-13-Acetoxygermacrone
CID 156025411
1,2,2,6,8-Pentamethyl-7-oxabicyclodec-8-en-10-one
CID 162787866
Non-prenyl chromone
CID 169448216
(2R)-2,6-dimethyl-2-[2-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]ethyl]-3H-pyran-4-one
CID 162929576
(2E)-7-methoxy-4,4,6,8-tetramethyltrideca-2,12-dien-5-one
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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[2,4,5,6,7,10,11,12-octahydrocyclodeca[b]pyran-3,10'-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[2,4,5,6,7,10,11,12-octahydrocyclodeca[b]pyran-3,10'-cyclodec-5-ene]-1'-one (CID 146018137) is (3'R,5'Z,8Z,11S)-6',8-dimethyl-3',11-bis(prop-1-en-2-yl)spiro[2,4,5,6,7,10,11,12-octahydrocyclodeca[b]pyran-3,10'-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[2,4,5,6,7,10,11,12-octahydrocyclodeca[b]pyran-3,10'-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[2,4,5,6,7,10,11,12-octahydrocyclodeca[b]pyran-3,10'-cyclodec-5-ene]-1'-one is C=C(C)[C@@H]1C/C=C(/C)CCCC2(COC3=C(CCC/C(C)=C\C[C@H](C(=C)C)C3)C2)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[2,4,5,6,7,10,11,12-octahydrocyclodeca[b]pyran-3,10'-cyclodec-5-ene]-1'-one?
The InChIKey is YYFLXRKFUFVJBL-RDXGRFCESA-N. The full InChI is InChI=1S/C30H44O2/c1-21(2)25-14-12-23(5)9-7-11-27-19-30(20-32-28(27)17-25)16-8-10-24(6)13-15-26(22(3)4)18-29(30)31/h12-13,25-26H,1,3,7-11,14-20H2,2,4-6H3/b23-12-,24-13-/t25-,26+,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[2,4,5,6,7,10,11,12-octahydrocyclodeca[b]pyran-3,10'-cyclodec-5-ene]-1'-one?
(3'R,5'Z,8Z,11S)-6',8-dimethyl-3',11-bis(prop-1-en-2-yl)spiro[2,4,5,6,7,10,11,12-octahydrocyclodeca[b]pyran-3,10'-cyclodec-5-ene]-1'-one has a molecular weight of 436.68 g/mol, XLogP of 8.42, 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[2,4,5,6,7,10,11,12-octahydrocyclodeca[b]pyran-3,10'-cyclodec-5-ene]-1'-one is sourced from PubChem (CID 146018137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).