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

C18H30O — CID 18503892

IUPAC(1S)-1-[(1R,2S,7S,8S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl]but-3-en-1-ol
SMILESC=CC[C@H](O)[C@H]1[C@H]2CC[C@@H]3[C@H]2C(C)(C)CCC[C@]13C
InChIInChI=1S/C18H30O/c1-5-7-14(19)16-12-8-9-13-15(12)17(2,3)10-6-11-18(13,16)4/h5,12-16,19H,1,6-11H2,2-4H3/t12-,13+,14-,15-,16+,18-/m0/s1
InChIKeyDCSAZFQRSSTDDI-OJUAWKFGSA-N
MW262.44 g/mol
LogP4.41
Rot. Bonds3

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

(1S)-1-[(1R,2S,7S,8S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl]but-3-en-1-ol (PubChem CID 18503892) has the molecular formula C18H30O and a molecular weight of 262.44 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]but-3-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]but-3-en-1-ol
PubChem CID18503892
Molecular FormulaC18H30O
Molecular Weight262.44 g/mol
Exact Mass262.23
IUPAC Name(1S)-1-[(1R,2S,7S,8S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl]but-3-en-1-ol
SMILESC=CC[C@H](O)[C@H]1[C@H]2CC[C@@H]3[C@H]2C(C)(C)CCC[C@]13C
InChIInChI=1S/C18H30O/c1-5-7-14(19)16-12-8-9-13-15(12)17(2,3)10-6-11-18(13,16)4/h5,12-16,19H,1,6-11H2,2-4H3/t12-,13+,14-,15-,16+,18-/m0/s1
InChIKeyDCSAZFQRSSTDDI-OJUAWKFGSA-N
XLogP4.41
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.44
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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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]but-3-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]but-3-en-1-ol (CID 18503892) is (1S)-1-[(1R,2S,7S,8S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl]but-3-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]but-3-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]but-3-en-1-ol is C=CC[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]but-3-en-1-ol?
The InChIKey is DCSAZFQRSSTDDI-OJUAWKFGSA-N. The full InChI is InChI=1S/C18H30O/c1-5-7-14(19)16-12-8-9-13-15(12)17(2,3)10-6-11-18(13,16)4/h5,12-16,19H,1,6-11H2,2-4H3/t12-,13+,14-,15-,16+,18-/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]but-3-en-1-ol?
(1S)-1-[(1R,2S,7S,8S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl]but-3-en-1-ol has a molecular weight of 262.44 g/mol, XLogP of 4.41, 3 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]but-3-en-1-ol is sourced from PubChem (CID 18503892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).