(1S,2R,3S,4S)-2-hept-6-enyl-1,7,7-trimethyl-3-prop-2-enylbicyclo[2.2.1]heptane-2,3-diol

C20H34O2 — CID 98561115

IUPAC(1S,2R,3S,4S)-2-hept-6-enyl-1,7,7-trimethyl-3-prop-2-enylbicyclo[2.2.1]heptane-2,3-diol
SMILESC=CCCCCC[C@@]1(O)[C@@]2(C)CC[C@@H](C2(C)C)[C@@]1(O)CC=C
InChIInChI=1S/C20H34O2/c1-6-8-9-10-11-14-20(22)18(5)15-12-16(17(18,3)4)19(20,21)13-7-2/h6-7,16,21-22H,1-2,8-15H2,3-5H3/t16-,18-,19-,20+/m0/s1
InChIKeyWIQLIVFIKSRNHM-FRYIKTPZSA-N
MW306.49 g/mol
LogP4.62
Rot. Bonds8

About (1S,2R,3S,4S)-2-hept-6-enyl-1,7,7-trimethyl-3-prop-2-enylbicyclo[2.2.1]heptane-2,3-diol

(1S,2R,3S,4S)-2-hept-6-enyl-1,7,7-trimethyl-3-prop-2-enylbicyclo[2.2.1]heptane-2,3-diol (PubChem CID 98561115) has the molecular formula C20H34O2 and a molecular weight of 306.49 g/mol. Its IUPAC name is (1S,2R,3S,4S)-2-hept-6-enyl-1,7,7-trimethyl-3-prop-2-enylbicyclo[2.2.1]heptane-2,3-diol.

Molecular Properties

Compound Name(1S,2R,3S,4S)-2-hept-6-enyl-1,7,7-trimethyl-3-prop-2-enylbicyclo[2.2.1]heptane-2,3-diol
PubChem CID98561115
Molecular FormulaC20H34O2
Molecular Weight306.49 g/mol
Exact Mass306.26
IUPAC Name(1S,2R,3S,4S)-2-hept-6-enyl-1,7,7-trimethyl-3-prop-2-enylbicyclo[2.2.1]heptane-2,3-diol
SMILESC=CCCCCC[C@@]1(O)[C@@]2(C)CC[C@@H](C2(C)C)[C@@]1(O)CC=C
InChIInChI=1S/C20H34O2/c1-6-8-9-10-11-14-20(22)18(5)15-12-16(17(18,3)4)19(20,21)13-7-2/h6-7,16,21-22H,1-2,8-15H2,3-5H3/t16-,18-,19-,20+/m0/s1
InChIKeyWIQLIVFIKSRNHM-FRYIKTPZSA-N
XLogP4.62
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.49
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Bicyclo[2.2.1]heptan-2-ol, 2-allyl-1,7,7-trimethyl-
CID 4918971
(1R,2R,4R)-1,7,7-Trimethyl-2-(2-propen-1-yl)bicyclo(2.2.1)heptan-2-ol
CID 1506016
2,3-Bis(ethenyl)-1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-diol
CID 22967276
2-But-3-en-2-yl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
CID 68836192
(1R,2R,4S)-3,3,7,7-tetramethyl-2-prop-2-enylbicyclo[2.2.1]heptan-2-ol
CID 134894978
2-[(2R)-but-3-en-2-yl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
CID 134964190
(1S,2S,4R)-1,7,7-trimethyl-2-prop-2-enylbicyclo[2.2.1]heptan-2-ol
CID 23376246
3-Ethenyl-1,7,7-trimethyl-2-prop-2-enylbicyclo[2.2.1]heptane-2,3-diol
CID 59068251
(1S,2R,4R)-1,7,7-trimethyl-2-prop-2-enylbicyclo[2.2.1]heptan-2-ol
CID 68837229
(1R,2S,4R)-1,7,7-trimethyl-2-prop-2-enylbicyclo[2.2.1]heptan-2-ol
CID 6558679
(1S,2S,4S)-1,7,7-trimethyl-2-prop-2-enylbicyclo[2.2.1]heptan-2-ol
CID 7321879
(1R,2S,3R,4S)-2,3-bis(dec-9-enyl)-1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-diol
CID 10961295

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4S)-2-hept-6-enyl-1,7,7-trimethyl-3-prop-2-enylbicyclo[2.2.1]heptane-2,3-diol?
The IUPAC name of (1S,2R,3S,4S)-2-hept-6-enyl-1,7,7-trimethyl-3-prop-2-enylbicyclo[2.2.1]heptane-2,3-diol (CID 98561115) is (1S,2R,3S,4S)-2-hept-6-enyl-1,7,7-trimethyl-3-prop-2-enylbicyclo[2.2.1]heptane-2,3-diol.
What is the SMILES notation for (1S,2R,3S,4S)-2-hept-6-enyl-1,7,7-trimethyl-3-prop-2-enylbicyclo[2.2.1]heptane-2,3-diol?
The canonical SMILES for (1S,2R,3S,4S)-2-hept-6-enyl-1,7,7-trimethyl-3-prop-2-enylbicyclo[2.2.1]heptane-2,3-diol is C=CCCCCC[C@@]1(O)[C@@]2(C)CC[C@@H](C2(C)C)[C@@]1(O)CC=C.
What is the InChIKey of (1S,2R,3S,4S)-2-hept-6-enyl-1,7,7-trimethyl-3-prop-2-enylbicyclo[2.2.1]heptane-2,3-diol?
The InChIKey is WIQLIVFIKSRNHM-FRYIKTPZSA-N. The full InChI is InChI=1S/C20H34O2/c1-6-8-9-10-11-14-20(22)18(5)15-12-16(17(18,3)4)19(20,21)13-7-2/h6-7,16,21-22H,1-2,8-15H2,3-5H3/t16-,18-,19-,20+/m0/s1.
What are the key properties of (1S,2R,3S,4S)-2-hept-6-enyl-1,7,7-trimethyl-3-prop-2-enylbicyclo[2.2.1]heptane-2,3-diol?
(1S,2R,3S,4S)-2-hept-6-enyl-1,7,7-trimethyl-3-prop-2-enylbicyclo[2.2.1]heptane-2,3-diol has a molecular weight of 306.49 g/mol, XLogP of 4.62, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4S)-2-hept-6-enyl-1,7,7-trimethyl-3-prop-2-enylbicyclo[2.2.1]heptane-2,3-diol is sourced from PubChem (CID 98561115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).