3-[(1R,1'S,4R,6S,7S,10S)-4,12,12-trimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,3'-cyclopentane]-1'-yl]propan-1-ol

C22H36O2 — CID 162828346

IUPAC3-[(1R,1'S,4R,6S,7S,10S)-4,12,12-trimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,3'-cyclopentane]-1'-yl]propan-1-ol
SMILESC=C1C[C@@]2(CC[C@@H](CCCO)C2)[C@@H]2O[C@]2(C)CC[C@@H]2[C@@H]1CC2(C)C
InChIInChI=1S/C22H36O2/c1-15-12-22(10-7-16(13-22)6-5-11-23)19-21(4,24-19)9-8-18-17(15)14-20(18,2)3/h16-19,23H,1,5-14H2,2-4H3/t16-,17-,18-,19-,21-,22-/m1/s1
InChIKeyWWFQNQDKJOQFIV-OYSQMQRMSA-N
MW332.53 g/mol
LogP5.11
Rot. Bonds3

About 3-[(1R,1'S,4R,6S,7S,10S)-4,12,12-trimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,3'-cyclopentane]-1'-yl]propan-1-ol

3-[(1R,1'S,4R,6S,7S,10S)-4,12,12-trimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,3'-cyclopentane]-1'-yl]propan-1-ol (PubChem CID 162828346) has the molecular formula C22H36O2 and a molecular weight of 332.53 g/mol. Its IUPAC name is 3-[(1R,1'S,4R,6S,7S,10S)-4,12,12-trimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,3'-cyclopentane]-1'-yl]propan-1-ol.

Molecular Properties

Compound Name3-[(1R,1'S,4R,6S,7S,10S)-4,12,12-trimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,3'-cyclopentane]-1'-yl]propan-1-ol
PubChem CID162828346
Molecular FormulaC22H36O2
Molecular Weight332.53 g/mol
Exact Mass332.27
IUPAC Name3-[(1R,1'S,4R,6S,7S,10S)-4,12,12-trimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,3'-cyclopentane]-1'-yl]propan-1-ol
SMILESC=C1C[C@@]2(CC[C@@H](CCCO)C2)[C@@H]2O[C@]2(C)CC[C@@H]2[C@@H]1CC2(C)C
InChIInChI=1S/C22H36O2/c1-15-12-22(10-7-16(13-22)6-5-11-23)19-21(4,24-19)9-8-18-17(15)14-20(18,2)3/h16-19,23H,1,5-14H2,2-4H3/t16-,17-,18-,19-,21-,22-/m1/s1
InChIKeyWWFQNQDKJOQFIV-OYSQMQRMSA-N
XLogP5.11
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.53
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[(1R,1'S,4R,6S,7S,10S)-4,12,12-trimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,3'-cyclopentane]-1'-yl]propan-1-ol with MolForge

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Related Compounds

CID 162858847
CID 162858847
1-[2-(12-cyclohexyl-4,12-dimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,3'-cyclopentane]-1'-yl)ethyl]cyclohexane-1,3-diol
CID 162885214
2-cyclohexyl-1-[[3-[3'-[2-(1,3-dihydroxycyclohexyl)ethyl]-4,12-dimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,1'-cyclopentane]-12-yl]cyclopentyl]-hydroxymethyl]guanidine
CID 162825549
1-[(1R,9S,10R,12S)-12-[(1R,3'S,4R,6S,7S,10S,12S)-3'-[2-[(1R,3R)-1,3-dihydroxycyclohexyl]ethyl]-4,12-dimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,1'-cyclopentane]-12-yl]-7-methylimino-3,4-dithia-6,8-diazabicyclo[8.2.1]tridecan-9-yl]-2-methylguanidine
CID 162840315
1-[(R)-[(1S,3S)-3-[(1S,3'S,4R,6S,7S,10S,12R)-3'-[2-[(1R,3S)-1,3-dihydroxycyclohexyl]ethyl]-4,12-dimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,1'-cyclopentane]-12-yl]cyclopentyl]-[[N'-[2-(3-hydroxyphenyl)ethyl]carbamimidoyl]amino]methyl]-2-methylguanidine
CID 162831459
1-[(R)-[(1S,3R)-3-[(1R,3'S,4R,6S,7S,10S,12R)-3'-[2-[(1S,3S)-1,3-dihydroxycyclohexyl]ethyl]-4,12-dimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,1'-cyclopentane]-12-yl]cyclopentyl]-[[N'-[2-(3-hydroxyphenyl)ethyl]carbamimidoyl]amino]methyl]-2-methylguanidine
CID 162831458
1-[(R)-[[N'-[2-(2-benzofuran-4-yl)ethyl]carbamimidoyl]amino]-[(1S,3R)-3-[(1R,3'S,4R,6S,7S,10S,12R)-3'-[2-[(1S,3S)-1,3-dihydroxycyclohexyl]ethyl]-4,12-dimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,1'-cyclopentane]-12-yl]cyclopentyl]methyl]-2-methylguanidine
CID 162872020
1-[2-[(1R,1'S,3S,4S,7S,9S,10R,11S)-9-cyclohexyl-9-methyl-6-methylidenespiro[2-oxatetracyclo[9.3.1.01,3.07,10]pentadecane-4,3'-cyclopentane]-1'-yl]ethyl]cyclohexan-1-ol
CID 163101161
(1R,4R,6R,10S)-4,12,12-trimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecan-8-one
CID 10847309
N-oxido-N-(6,10,10-trimethyl-2-methylidene-6-nitroso-5-bicyclo[7.2.0]undecanyl)hydroxylamine
CID 21122331
2-(3,3-dimethylcyclopentyl)ethanol
CID 84648793
2-[12-[3'-[2-(1,3-dihydroxycyclohexyl)ethyl]-4,12-dimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,1'-cyclopentane]-12-yl]-7-methylimino-3,4-dithia-6,8-diazabicyclo[8.2.1]tridecan-9-yl]-1-(7,8,9,10-tetrahydro-6H-cyclohepta[e][2]benzofuran-9-yl)guanidine
CID 162829533

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,1'S,4R,6S,7S,10S)-4,12,12-trimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,3'-cyclopentane]-1'-yl]propan-1-ol?
The IUPAC name of 3-[(1R,1'S,4R,6S,7S,10S)-4,12,12-trimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,3'-cyclopentane]-1'-yl]propan-1-ol (CID 162828346) is 3-[(1R,1'S,4R,6S,7S,10S)-4,12,12-trimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,3'-cyclopentane]-1'-yl]propan-1-ol.
What is the SMILES notation for 3-[(1R,1'S,4R,6S,7S,10S)-4,12,12-trimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,3'-cyclopentane]-1'-yl]propan-1-ol?
The canonical SMILES for 3-[(1R,1'S,4R,6S,7S,10S)-4,12,12-trimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,3'-cyclopentane]-1'-yl]propan-1-ol is C=C1C[C@@]2(CC[C@@H](CCCO)C2)[C@@H]2O[C@]2(C)CC[C@@H]2[C@@H]1CC2(C)C.
What is the InChIKey of 3-[(1R,1'S,4R,6S,7S,10S)-4,12,12-trimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,3'-cyclopentane]-1'-yl]propan-1-ol?
The InChIKey is WWFQNQDKJOQFIV-OYSQMQRMSA-N. The full InChI is InChI=1S/C22H36O2/c1-15-12-22(10-7-16(13-22)6-5-11-23)19-21(4,24-19)9-8-18-17(15)14-20(18,2)3/h16-19,23H,1,5-14H2,2-4H3/t16-,17-,18-,19-,21-,22-/m1/s1.
What are the key properties of 3-[(1R,1'S,4R,6S,7S,10S)-4,12,12-trimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,3'-cyclopentane]-1'-yl]propan-1-ol?
3-[(1R,1'S,4R,6S,7S,10S)-4,12,12-trimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,3'-cyclopentane]-1'-yl]propan-1-ol has a molecular weight of 332.53 g/mol, XLogP of 5.11, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,1'S,4R,6S,7S,10S)-4,12,12-trimethyl-9-methylidenespiro[5-oxatricyclo[8.2.0.04,6]dodecane-7,3'-cyclopentane]-1'-yl]propan-1-ol is sourced from PubChem (CID 162828346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).