(1S)-1-[(1R,2S,7S,8S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl]prop-2-en-1-ol

C17H28O — CID 18503891

IUPAC(1S)-1-[(1R,2S,7S,8S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl]prop-2-en-1-ol
SMILESC=C[C@H](O)[C@H]1[C@H]2CC[C@@H]3[C@H]2C(C)(C)CCC[C@]13C
InChIInChI=1S/C17H28O/c1-5-13(18)15-11-7-8-12-14(11)16(2,3)9-6-10-17(12,15)4/h5,11-15,18H,1,6-10H2,2-4H3/t11-,12+,13-,14-,15+,17-/m0/s1
InChIKeyUETSWYUUVWBKJB-CXKHLATESA-N
MW248.41 g/mol
LogP4.02
Rot. Bonds2

About (1S)-1-[(1R,2S,7S,8S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl]prop-2-en-1-ol

(1S)-1-[(1R,2S,7S,8S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl]prop-2-en-1-ol (PubChem CID 18503891) has the molecular formula C17H28O and a molecular weight of 248.41 g/mol. Its IUPAC name is (1S)-1-[(1R,2S,7S,8S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl]prop-2-en-1-ol.

Molecular Properties

Compound Name(1S)-1-[(1R,2S,7S,8S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl]prop-2-en-1-ol
PubChem CID18503891
Molecular FormulaC17H28O
Molecular Weight248.41 g/mol
Exact Mass248.21
IUPAC Name(1S)-1-[(1R,2S,7S,8S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl]prop-2-en-1-ol
SMILESC=C[C@H](O)[C@H]1[C@H]2CC[C@@H]3[C@H]2C(C)(C)CCC[C@]13C
InChIInChI=1S/C17H28O/c1-5-13(18)15-11-7-8-12-14(11)16(2,3)9-6-10-17(12,15)4/h5,11-15,18H,1,6-10H2,2-4H3/t11-,12+,13-,14-,15+,17-/m0/s1
InChIKeyUETSWYUUVWBKJB-CXKHLATESA-N
XLogP4.02
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.41
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1S)-1-[(1R,2S,7S,8S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl]prop-2-en-1-ol with MolForge

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Related Compounds

(1R)-1-[(1R,2R,7S,8S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl]but-3-en-1-ol
CID 16719663
N-[bis[[(1R,2R,7S,8R,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl]methyl]phosphanyl]-N-ethylethanamine;dichlorozinc
CID 11093515
(1S,2R,4aS,8aS)-1-[(1S)-1-hydroxy-3-methylpenta-2,4-dienyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 57062192
(10R)-2,6,6-trimethyl-9-methylidenetricyclo[5.4.0.02,8]undecan-10-ol
CID 91748036
[(1R,1bR,3aS,7aR,7bS,9aR)-4,4,7a,9a-tetramethyl-1,1a,1b,2,3,3a,5,6,7,7b,8,9-dodecahydrocyclopropa[a]phenanthren-1-yl]methanol
CID 101242466
(3R,4aR,4bS,10aR)-1-ethenyl-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-3-ol
CID 101476358
(1R,2S,4aS,4bR,8aS)-4b,8,8-trimethyl-2-propan-2-yl-3,4,4a,5,6,7,8a,9,10,10a-decahydro-1H-phenanthrene-1,2-diol
CID 164613753
(1R,2S,4aS,8aS)-2,5,5,8a-tetramethyl-1-(3-methylpent-4-enyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 173182410
2,5,5,8a-tetramethyl-1-(3-methylpent-4-enyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 14137608
(1R,2R,4aS,8aS)-2,5,5,8a-tetramethyl-1-(3-methylpent-4-enyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 155008016
(Z)-1-(2,2,6-trimethylcyclohexyl)but-2-en-1-ol
CID 70601692
(4aS,7S,8aR)-7-ethenyl-1,1,4a,7-tetramethyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthren-8a-ol
CID 91746481

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(1R,2S,7S,8S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl]prop-2-en-1-ol?
The IUPAC name of (1S)-1-[(1R,2S,7S,8S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl]prop-2-en-1-ol (CID 18503891) is (1S)-1-[(1R,2S,7S,8S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl]prop-2-en-1-ol.
What is the SMILES notation for (1S)-1-[(1R,2S,7S,8S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl]prop-2-en-1-ol?
The canonical SMILES for (1S)-1-[(1R,2S,7S,8S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl]prop-2-en-1-ol is C=C[C@H](O)[C@H]1[C@H]2CC[C@@H]3[C@H]2C(C)(C)CCC[C@]13C.
What is the InChIKey of (1S)-1-[(1R,2S,7S,8S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl]prop-2-en-1-ol?
The InChIKey is UETSWYUUVWBKJB-CXKHLATESA-N. The full InChI is InChI=1S/C17H28O/c1-5-13(18)15-11-7-8-12-14(11)16(2,3)9-6-10-17(12,15)4/h5,11-15,18H,1,6-10H2,2-4H3/t11-,12+,13-,14-,15+,17-/m0/s1.
What are the key properties of (1S)-1-[(1R,2S,7S,8S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl]prop-2-en-1-ol?
(1S)-1-[(1R,2S,7S,8S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl]prop-2-en-1-ol has a molecular weight of 248.41 g/mol, XLogP of 4.02, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(1R,2S,7S,8S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl]prop-2-en-1-ol is sourced from PubChem (CID 18503891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).