(1S,3aS,4R,6aS,7aR)-3a,5,5,7a-tetramethyl-1,2,3,3b,4,6,6a,7-octahydrocyclopenta[a]pentalene-1,4-diol

C15H26O2 — CID 135036877

IUPAC(1S,3aS,4R,6aS,7aR)-3a,5,5,7a-tetramethyl-1,2,3,3b,4,6,6a,7-octahydrocyclopenta[a]pentalene-1,4-diol
SMILESCC1(C)C[C@H]2C[C@@]3(C)[C@@H](O)CC[C@@]3(C)C2C1O
InChIInChI=1S/C15H26O2/c1-13(2)7-9-8-15(4)10(16)5-6-14(15,3)11(9)12(13)17/h9-12,16-17H,5-8H2,1-4H3/t9-,10-,11?,12?,14-,15-/m0/s1
InChIKeyDUVNLVGJOYMHGX-ANVZLQRBSA-N
MW238.37 g/mol
LogP2.58
Rot. Bonds

About (1S,3aS,4R,6aS,7aR)-3a,5,5,7a-tetramethyl-1,2,3,3b,4,6,6a,7-octahydrocyclopenta[a]pentalene-1,4-diol

(1S,3aS,4R,6aS,7aR)-3a,5,5,7a-tetramethyl-1,2,3,3b,4,6,6a,7-octahydrocyclopenta[a]pentalene-1,4-diol (PubChem CID 135036877) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is (1S,3aS,4R,6aS,7aR)-3a,5,5,7a-tetramethyl-1,2,3,3b,4,6,6a,7-octahydrocyclopenta[a]pentalene-1,4-diol.

Molecular Properties

Compound Name(1S,3aS,4R,6aS,7aR)-3a,5,5,7a-tetramethyl-1,2,3,3b,4,6,6a,7-octahydrocyclopenta[a]pentalene-1,4-diol
PubChem CID135036877
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Name(1S,3aS,4R,6aS,7aR)-3a,5,5,7a-tetramethyl-1,2,3,3b,4,6,6a,7-octahydrocyclopenta[a]pentalene-1,4-diol
SMILESCC1(C)C[C@H]2C[C@@]3(C)[C@@H](O)CC[C@@]3(C)C2C1O
InChIInChI=1S/C15H26O2/c1-13(2)7-9-8-15(4)10(16)5-6-14(15,3)11(9)12(13)17/h9-12,16-17H,5-8H2,1-4H3/t9-,10-,11?,12?,14-,15-/m0/s1
InChIKeyDUVNLVGJOYMHGX-ANVZLQRBSA-N
XLogP2.58
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (1S,3aS,4R,6aS,7aR)-3a,5,5,7a-tetramethyl-1,2,3,3b,4,6,6a,7-octahydrocyclopenta[a]pentalene-1,4-diol 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 (1S,3aS,4R,6aS,7aR)-3a,5,5,7a-tetramethyl-1,2,3,3b,4,6,6a,7-octahydrocyclopenta[a]pentalene-1,4-diol?
The IUPAC name of (1S,3aS,4R,6aS,7aR)-3a,5,5,7a-tetramethyl-1,2,3,3b,4,6,6a,7-octahydrocyclopenta[a]pentalene-1,4-diol (CID 135036877) is (1S,3aS,4R,6aS,7aR)-3a,5,5,7a-tetramethyl-1,2,3,3b,4,6,6a,7-octahydrocyclopenta[a]pentalene-1,4-diol.
What is the SMILES notation for (1S,3aS,4R,6aS,7aR)-3a,5,5,7a-tetramethyl-1,2,3,3b,4,6,6a,7-octahydrocyclopenta[a]pentalene-1,4-diol?
The canonical SMILES for (1S,3aS,4R,6aS,7aR)-3a,5,5,7a-tetramethyl-1,2,3,3b,4,6,6a,7-octahydrocyclopenta[a]pentalene-1,4-diol is CC1(C)C[C@H]2C[C@@]3(C)[C@@H](O)CC[C@@]3(C)C2C1O.
What is the InChIKey of (1S,3aS,4R,6aS,7aR)-3a,5,5,7a-tetramethyl-1,2,3,3b,4,6,6a,7-octahydrocyclopenta[a]pentalene-1,4-diol?
The InChIKey is DUVNLVGJOYMHGX-ANVZLQRBSA-N. The full InChI is InChI=1S/C15H26O2/c1-13(2)7-9-8-15(4)10(16)5-6-14(15,3)11(9)12(13)17/h9-12,16-17H,5-8H2,1-4H3/t9-,10-,11?,12?,14-,15-/m0/s1.
What are the key properties of (1S,3aS,4R,6aS,7aR)-3a,5,5,7a-tetramethyl-1,2,3,3b,4,6,6a,7-octahydrocyclopenta[a]pentalene-1,4-diol?
(1S,3aS,4R,6aS,7aR)-3a,5,5,7a-tetramethyl-1,2,3,3b,4,6,6a,7-octahydrocyclopenta[a]pentalene-1,4-diol has a molecular weight of 238.37 g/mol, XLogP of 2.58, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aS,4R,6aS,7aR)-3a,5,5,7a-tetramethyl-1,2,3,3b,4,6,6a,7-octahydrocyclopenta[a]pentalene-1,4-diol is sourced from PubChem (CID 135036877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).