(1S,3R,4S,5S)-4-(hydroxymethyl)-4-methyl-2-methylidene-1-propan-2-ylbicyclo[3.1.0]hexan-3-ol

C12H20O2 — CID 130859602

IUPAC(1S,3R,4S,5S)-4-(hydroxymethyl)-4-methyl-2-methylidene-1-propan-2-ylbicyclo[3.1.0]hexan-3-ol
SMILESC=C1[C@@H](O)[C@](C)(CO)[C@H]2C[C@@]12C(C)C
InChIInChI=1S/C12H20O2/c1-7(2)12-5-9(12)11(4,6-13)10(14)8(12)3/h7,9-10,13-14H,3,5-6H2,1-2,4H3/t9-,10-,11-,12-/m1/s1
InChIKeyCAWGIEMQJLFISC-DDHJBXDOSA-N
MW196.29 g/mol
LogP1.58
Rot. Bonds2

About (1S,3R,4S,5S)-4-(hydroxymethyl)-4-methyl-2-methylidene-1-propan-2-ylbicyclo[3.1.0]hexan-3-ol

(1S,3R,4S,5S)-4-(hydroxymethyl)-4-methyl-2-methylidene-1-propan-2-ylbicyclo[3.1.0]hexan-3-ol (PubChem CID 130859602) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is (1S,3R,4S,5S)-4-(hydroxymethyl)-4-methyl-2-methylidene-1-propan-2-ylbicyclo[3.1.0]hexan-3-ol.

Molecular Properties

Compound Name(1S,3R,4S,5S)-4-(hydroxymethyl)-4-methyl-2-methylidene-1-propan-2-ylbicyclo[3.1.0]hexan-3-ol
PubChem CID130859602
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name(1S,3R,4S,5S)-4-(hydroxymethyl)-4-methyl-2-methylidene-1-propan-2-ylbicyclo[3.1.0]hexan-3-ol
SMILESC=C1[C@@H](O)[C@](C)(CO)[C@H]2C[C@@]12C(C)C
InChIInChI=1S/C12H20O2/c1-7(2)12-5-9(12)11(4,6-13)10(14)8(12)3/h7,9-10,13-14H,3,5-6H2,1-2,4H3/t9-,10-,11-,12-/m1/s1
InChIKeyCAWGIEMQJLFISC-DDHJBXDOSA-N
XLogP1.58
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R,4S,5S,6R,9S,10S,15S)-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-6,15-diol
CID 170915143
3,6-dihydroxy-2-(hydroxymethyl)-2,4,6-trimethylspiro[1a,3-dihydro-1H-cyclopropa[i]indene-5,1'-cyclopropane]-7-one
CID 85223032
2-methylidene-1-propan-2-ylbicyclo[2.1.0]pentane
CID 91566423
(1S,3R,5R)-4-methylidene-1-propan-2-ylbicyclo[3.1.0]hexan-3-ol
CID 5459764
(1R,2R,3S,4S)-3-(hydroxymethyl)-3-methylbicyclo[2.2.1]heptan-2-ol
CID 131133850
(2R,3R,4aR,4bS,7R,10aR)-7-ethenyl-1,1-bis(hydroxymethyl)-4a,7-dimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-2,3-diol
CID 101289581
(1R,2S,4S,5S,9R,10S,13R,15S)-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-2,15-diol
CID 101306818
(E)-3-[(1R,4aR,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]prop-2-enoic acid
CID 163034850
(1R,2S,5S)-4-methyl-1-propan-2-ylbicyclo[3.1.0]hex-3-en-2-ol
CID 91746682
4-hydroxy-3,6-dimethyl-6-propan-2-ylcyclohex-2-en-1-one
CID 130146495
(1S,2S,3R)-2-(hydroxymethyl)-2,3-dimethyl-6-propan-2-ylidenecyclohexan-1-ol
CID 139038734
8-(5-hydroxy-3-methylpentyl)-4,4,8a-trimethyl-7-methylidene-2,3,4a,5,6,8-hexahydro-1H-naphthalen-2-ol
CID 162948892

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4S,5S)-4-(hydroxymethyl)-4-methyl-2-methylidene-1-propan-2-ylbicyclo[3.1.0]hexan-3-ol?
The IUPAC name of (1S,3R,4S,5S)-4-(hydroxymethyl)-4-methyl-2-methylidene-1-propan-2-ylbicyclo[3.1.0]hexan-3-ol (CID 130859602) is (1S,3R,4S,5S)-4-(hydroxymethyl)-4-methyl-2-methylidene-1-propan-2-ylbicyclo[3.1.0]hexan-3-ol.
What is the SMILES notation for (1S,3R,4S,5S)-4-(hydroxymethyl)-4-methyl-2-methylidene-1-propan-2-ylbicyclo[3.1.0]hexan-3-ol?
The canonical SMILES for (1S,3R,4S,5S)-4-(hydroxymethyl)-4-methyl-2-methylidene-1-propan-2-ylbicyclo[3.1.0]hexan-3-ol is C=C1[C@@H](O)[C@](C)(CO)[C@H]2C[C@@]12C(C)C.
What is the InChIKey of (1S,3R,4S,5S)-4-(hydroxymethyl)-4-methyl-2-methylidene-1-propan-2-ylbicyclo[3.1.0]hexan-3-ol?
The InChIKey is CAWGIEMQJLFISC-DDHJBXDOSA-N. The full InChI is InChI=1S/C12H20O2/c1-7(2)12-5-9(12)11(4,6-13)10(14)8(12)3/h7,9-10,13-14H,3,5-6H2,1-2,4H3/t9-,10-,11-,12-/m1/s1.
What are the key properties of (1S,3R,4S,5S)-4-(hydroxymethyl)-4-methyl-2-methylidene-1-propan-2-ylbicyclo[3.1.0]hexan-3-ol?
(1S,3R,4S,5S)-4-(hydroxymethyl)-4-methyl-2-methylidene-1-propan-2-ylbicyclo[3.1.0]hexan-3-ol has a molecular weight of 196.29 g/mol, XLogP of 1.58, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4S,5S)-4-(hydroxymethyl)-4-methyl-2-methylidene-1-propan-2-ylbicyclo[3.1.0]hexan-3-ol is sourced from PubChem (CID 130859602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).