(3aS,3bS,4R,5R,6aS,7S,7aS)-5-(hydroxymethyl)-3,3,4,7-tetramethyl-2,3a,4,5,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalen-3b-ol

C16H28O2 — CID 164668452

IUPAC(3aS,3bS,4R,5R,6aS,7S,7aS)-5-(hydroxymethyl)-3,3,4,7-tetramethyl-2,3a,4,5,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalen-3b-ol
SMILESC[C@H]1[C@@H]2CCC(C)(C)[C@H]2[C@]2(O)[C@H](C)[C@H](CO)C[C@@H]12
InChIInChI=1S/C16H28O2/c1-9-12-5-6-15(3,4)14(12)16(18)10(2)11(8-17)7-13(9)16/h9-14,17-18H,5-8H2,1-4H3/t9-,10+,11-,12-,13-,14-,16-/m0/s1
InChIKeyGDHGISPITIOKLI-VRDBZCIASA-N
MW252.40 g/mol
LogP2.68
Rot. Bonds1

About (3aS,3bS,4R,5R,6aS,7S,7aS)-5-(hydroxymethyl)-3,3,4,7-tetramethyl-2,3a,4,5,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalen-3b-ol

(3aS,3bS,4R,5R,6aS,7S,7aS)-5-(hydroxymethyl)-3,3,4,7-tetramethyl-2,3a,4,5,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalen-3b-ol (PubChem CID 164668452) has the molecular formula C16H28O2 and a molecular weight of 252.40 g/mol. Its IUPAC name is (3aS,3bS,4R,5R,6aS,7S,7aS)-5-(hydroxymethyl)-3,3,4,7-tetramethyl-2,3a,4,5,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalen-3b-ol.

Molecular Properties

Compound Name(3aS,3bS,4R,5R,6aS,7S,7aS)-5-(hydroxymethyl)-3,3,4,7-tetramethyl-2,3a,4,5,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalen-3b-ol
PubChem CID164668452
Molecular FormulaC16H28O2
Molecular Weight252.40 g/mol
Exact Mass252.21
IUPAC Name(3aS,3bS,4R,5R,6aS,7S,7aS)-5-(hydroxymethyl)-3,3,4,7-tetramethyl-2,3a,4,5,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalen-3b-ol
SMILESC[C@H]1[C@@H]2CCC(C)(C)[C@H]2[C@]2(O)[C@H](C)[C@H](CO)C[C@@H]12
InChIInChI=1S/C16H28O2/c1-9-12-5-6-15(3,4)14(12)16(18)10(2)11(8-17)7-13(9)16/h9-14,17-18H,5-8H2,1-4H3/t9-,10+,11-,12-,13-,14-,16-/m0/s1
InChIKeyGDHGISPITIOKLI-VRDBZCIASA-N
XLogP2.68
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (3aS,3bS,4R,5R,6aS,7S,7aS)-5-(hydroxymethyl)-3,3,4,7-tetramethyl-2,3a,4,5,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalen-3b-ol with MolForge

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Related Compounds

(1R,2S,3R,5S,8S,9R)-2,3,5,9-tetramethyltricyclo[6.3.0.01,5]undecan-3-ol
CID 10727764
(1S,2S,3S,5S,8S,9R)-2,3,5,9-tetramethyltricyclo[6.3.0.01,5]undecan-2-ol
CID 21638192
(1R,2R,3S,4R,5R,7R,8R,10S,12R,13R,16R)-2,6,6,12-tetramethyltetracyclo[8.5.1.03,7.013,16]hexadecane-2,4,5,7,8,10,12-heptol
CID 21593933
(1R,2R,3S,5S,7R,8R,10S,12R,13R,16R)-2,6,6,12-tetramethyltetracyclo[8.5.1.03,7.013,16]hexadecane-2,5,7,8,10,12-hexol
CID 154496830
(2S,3R,3aS,3bS,6aS,7aS)-3,3a,5,5-tetramethyl-2,3,3b,4,6,7-hexahydro-1H-cyclopenta[a]pentalene-2,6a,7a-triol
CID 14487977
Ent-Gloeosteretriol
CID 10800959
(2S,3S,5S,8S,9R)-2,3,5,9-tetramethyltricyclo[6.3.0.01,5]undecan-2-ol
CID 23426198
Chondroterpene F
CID 139589729
Kalmanol
CID 101607756
Ceratopicanol
CID 11831043
(2S,3S,3aS,3bR,6aS,7S,7aR)-2,3,3a,5,5-pentamethyl-2,3,3b,4,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalen-7-ol
CID 139584314
(1S,2R,3S,5S,8S,9R)-2,3,5,9-tetramethyltricyclo[6.3.0.01,5]undecan-2-ol
CID 162892611

Frequently Asked Questions

What is the IUPAC name of (3aS,3bS,4R,5R,6aS,7S,7aS)-5-(hydroxymethyl)-3,3,4,7-tetramethyl-2,3a,4,5,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalen-3b-ol?
The IUPAC name of (3aS,3bS,4R,5R,6aS,7S,7aS)-5-(hydroxymethyl)-3,3,4,7-tetramethyl-2,3a,4,5,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalen-3b-ol (CID 164668452) is (3aS,3bS,4R,5R,6aS,7S,7aS)-5-(hydroxymethyl)-3,3,4,7-tetramethyl-2,3a,4,5,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalen-3b-ol.
What is the SMILES notation for (3aS,3bS,4R,5R,6aS,7S,7aS)-5-(hydroxymethyl)-3,3,4,7-tetramethyl-2,3a,4,5,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalen-3b-ol?
The canonical SMILES for (3aS,3bS,4R,5R,6aS,7S,7aS)-5-(hydroxymethyl)-3,3,4,7-tetramethyl-2,3a,4,5,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalen-3b-ol is C[C@H]1[C@@H]2CCC(C)(C)[C@H]2[C@]2(O)[C@H](C)[C@H](CO)C[C@@H]12.
What is the InChIKey of (3aS,3bS,4R,5R,6aS,7S,7aS)-5-(hydroxymethyl)-3,3,4,7-tetramethyl-2,3a,4,5,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalen-3b-ol?
The InChIKey is GDHGISPITIOKLI-VRDBZCIASA-N. The full InChI is InChI=1S/C16H28O2/c1-9-12-5-6-15(3,4)14(12)16(18)10(2)11(8-17)7-13(9)16/h9-14,17-18H,5-8H2,1-4H3/t9-,10+,11-,12-,13-,14-,16-/m0/s1.
What are the key properties of (3aS,3bS,4R,5R,6aS,7S,7aS)-5-(hydroxymethyl)-3,3,4,7-tetramethyl-2,3a,4,5,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalen-3b-ol?
(3aS,3bS,4R,5R,6aS,7S,7aS)-5-(hydroxymethyl)-3,3,4,7-tetramethyl-2,3a,4,5,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalen-3b-ol has a molecular weight of 252.40 g/mol, XLogP of 2.68, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bS,4R,5R,6aS,7S,7aS)-5-(hydroxymethyl)-3,3,4,7-tetramethyl-2,3a,4,5,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalen-3b-ol is sourced from PubChem (CID 164668452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).