(2S,4R,7R,9S)-2,5,9-trimethyl-4,7-bis(prop-2-enyl)tricyclo[4.3.0.01,5]nonane-4,7-diol

C18H28O2 — CID 102022515

IUPAC(2S,4R,7R,9S)-2,5,9-trimethyl-4,7-bis(prop-2-enyl)tricyclo[4.3.0.01,5]nonane-4,7-diol
SMILESC=CCC1(O)CC(C)C23C1C2(C)[C@@](O)(CC=C)C[C@@H]3C
InChIInChI=1S/C18H28O2/c1-6-8-16(19)10-12(3)18-13(4)11-17(20,9-7-2)15(18,5)14(16)18/h6-7,12-14,19-20H,1-2,8-11H2,3-5H3/t12?,13-,14?,15?,16?,17+,18?/m0/s1
InChIKeySUYCHPNGTHTCCP-GICAVJAXSA-N
MW276.42 g/mol
LogP3.30
Rot. Bonds4

About (2S,4R,7R,9S)-2,5,9-trimethyl-4,7-bis(prop-2-enyl)tricyclo[4.3.0.01,5]nonane-4,7-diol

(2S,4R,7R,9S)-2,5,9-trimethyl-4,7-bis(prop-2-enyl)tricyclo[4.3.0.01,5]nonane-4,7-diol (PubChem CID 102022515) has the molecular formula C18H28O2 and a molecular weight of 276.42 g/mol. Its IUPAC name is (2S,4R,7R,9S)-2,5,9-trimethyl-4,7-bis(prop-2-enyl)tricyclo[4.3.0.01,5]nonane-4,7-diol.

Molecular Properties

Compound Name(2S,4R,7R,9S)-2,5,9-trimethyl-4,7-bis(prop-2-enyl)tricyclo[4.3.0.01,5]nonane-4,7-diol
PubChem CID102022515
Molecular FormulaC18H28O2
Molecular Weight276.42 g/mol
Exact Mass276.21
IUPAC Name(2S,4R,7R,9S)-2,5,9-trimethyl-4,7-bis(prop-2-enyl)tricyclo[4.3.0.01,5]nonane-4,7-diol
SMILESC=CCC1(O)CC(C)C23C1C2(C)[C@@](O)(CC=C)C[C@@H]3C
InChIInChI=1S/C18H28O2/c1-6-8-16(19)10-12(3)18-13(4)11-17(20,9-7-2)15(18,5)14(16)18/h6-7,12-14,19-20H,1-2,8-11H2,3-5H3/t12?,13-,14?,15?,16?,17+,18?/m0/s1
InChIKeySUYCHPNGTHTCCP-GICAVJAXSA-N
XLogP3.30
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 (2S,4R,7R,9S)-2,5,9-trimethyl-4,7-bis(prop-2-enyl)tricyclo[4.3.0.01,5]nonane-4,7-diol?
The IUPAC name of (2S,4R,7R,9S)-2,5,9-trimethyl-4,7-bis(prop-2-enyl)tricyclo[4.3.0.01,5]nonane-4,7-diol (CID 102022515) is (2S,4R,7R,9S)-2,5,9-trimethyl-4,7-bis(prop-2-enyl)tricyclo[4.3.0.01,5]nonane-4,7-diol.
What is the SMILES notation for (2S,4R,7R,9S)-2,5,9-trimethyl-4,7-bis(prop-2-enyl)tricyclo[4.3.0.01,5]nonane-4,7-diol?
The canonical SMILES for (2S,4R,7R,9S)-2,5,9-trimethyl-4,7-bis(prop-2-enyl)tricyclo[4.3.0.01,5]nonane-4,7-diol is C=CCC1(O)CC(C)C23C1C2(C)[C@@](O)(CC=C)C[C@@H]3C.
What is the InChIKey of (2S,4R,7R,9S)-2,5,9-trimethyl-4,7-bis(prop-2-enyl)tricyclo[4.3.0.01,5]nonane-4,7-diol?
The InChIKey is SUYCHPNGTHTCCP-GICAVJAXSA-N. The full InChI is InChI=1S/C18H28O2/c1-6-8-16(19)10-12(3)18-13(4)11-17(20,9-7-2)15(18,5)14(16)18/h6-7,12-14,19-20H,1-2,8-11H2,3-5H3/t12?,13-,14?,15?,16?,17+,18?/m0/s1.
What are the key properties of (2S,4R,7R,9S)-2,5,9-trimethyl-4,7-bis(prop-2-enyl)tricyclo[4.3.0.01,5]nonane-4,7-diol?
(2S,4R,7R,9S)-2,5,9-trimethyl-4,7-bis(prop-2-enyl)tricyclo[4.3.0.01,5]nonane-4,7-diol has a molecular weight of 276.42 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,7R,9S)-2,5,9-trimethyl-4,7-bis(prop-2-enyl)tricyclo[4.3.0.01,5]nonane-4,7-diol is sourced from PubChem (CID 102022515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).