(3aS,3bS,4S,6aR,7aS)-3a,5,5-trimethylspiro[1,2,3b,4,6,6a,7,7a-octahydrocyclopenta[a]pentalene-3,2'-1,3-dioxolane]-4-ol

C16H26O3 — CID 134906382

IUPAC(3aS,3bS,4S,6aR,7aS)-3a,5,5-trimethylspiro[1,2,3b,4,6,6a,7,7a-octahydrocyclopenta[a]pentalene-3,2'-1,3-dioxolane]-4-ol
SMILESCC1(C)C[C@H]2C[C@@H]3CCC4(OCCO4)[C@]3(C)[C@H]2[C@@H]1O
InChIInChI=1S/C16H26O3/c1-14(2)9-10-8-11-4-5-16(18-6-7-19-16)15(11,3)12(10)13(14)17/h10-13,17H,4-9H2,1-3H3/t10-,11+,12-,13+,15+/m1/s1
InChIKeyYNSJFKSFFNADOT-JYKNGBAOSA-N
MW266.38 g/mol
LogP2.57
Rot. Bonds

About (3aS,3bS,4S,6aR,7aS)-3a,5,5-trimethylspiro[1,2,3b,4,6,6a,7,7a-octahydrocyclopenta[a]pentalene-3,2'-1,3-dioxolane]-4-ol

(3aS,3bS,4S,6aR,7aS)-3a,5,5-trimethylspiro[1,2,3b,4,6,6a,7,7a-octahydrocyclopenta[a]pentalene-3,2'-1,3-dioxolane]-4-ol (PubChem CID 134906382) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is (3aS,3bS,4S,6aR,7aS)-3a,5,5-trimethylspiro[1,2,3b,4,6,6a,7,7a-octahydrocyclopenta[a]pentalene-3,2'-1,3-dioxolane]-4-ol.

Molecular Properties

Compound Name(3aS,3bS,4S,6aR,7aS)-3a,5,5-trimethylspiro[1,2,3b,4,6,6a,7,7a-octahydrocyclopenta[a]pentalene-3,2'-1,3-dioxolane]-4-ol
PubChem CID134906382
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Name(3aS,3bS,4S,6aR,7aS)-3a,5,5-trimethylspiro[1,2,3b,4,6,6a,7,7a-octahydrocyclopenta[a]pentalene-3,2'-1,3-dioxolane]-4-ol
SMILESCC1(C)C[C@H]2C[C@@H]3CCC4(OCCO4)[C@]3(C)[C@H]2[C@@H]1O
InChIInChI=1S/C16H26O3/c1-14(2)9-10-8-11-4-5-16(18-6-7-19-16)15(11,3)12(10)13(14)17/h10-13,17H,4-9H2,1-3H3/t10-,11+,12-,13+,15+/m1/s1
InChIKeyYNSJFKSFFNADOT-JYKNGBAOSA-N
XLogP2.57
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aS,3bS,4S,6aR,7aS)-3a,5,5-trimethylspiro[1,2,3b,4,6,6a,7,7a-octahydrocyclopenta[a]pentalene-3,2'-1,3-dioxolane]-4-ol with MolForge

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Related Compounds

(3S,3aS,3bS,6aR,7aS)-3-(2-methoxyethoxymethoxy)-3a,5,5-trimethyl-2,3,3b,4,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalene
CID 11077319
(3aS,3bR,6aS,7S,7aS)-3a,5,5-trimethylspiro[1,2,3b,4,6,6a,7,7a-octahydrocyclopenta[a]pentalene-3,2'-1,3-dioxolane]-7-ol
CID 13967840
(3aR,3bR,6aS,7aR)-3a,5,5-trimethylspiro[1,2,3b,4,6,6a,7,7a-octahydrocyclopenta[a]pentalene-3,2'-1,3-dioxolane]
CID 13967844
(1R,2R,8R,11R)-3,3,11-Trimethyl-6,6-ethylenedioxybicyclo[6.3.0]undecan-2-ol
CID 139057879
(R)-1-((3aR,5R,6R,6aR)-3a-(2-hydroxyethyl)-5,6-dimethylhexahydro-2H-spiro[pentalene-1,2'-[1,3]dioxolan]-6-yl)pent-3-yn-1-ol
CID 164889759
Tricyclo[6.3.0.0(1,5)]undecan-10-ol, 4-[(2-methoxyethoxy)methoxy]-5-methyl-
CID 560627
(5,5-Dimethylspiro[1,3,3a,4,6,6a-hexahydropentalene-2,2'-1,3-dioxolane]-1-yl)methanol
CID 14061438
11beta-Hydroxymethyl-2alpha-methoxy-5beta,7,7-trimethyl-8alpha-tricyclo(6.3.0.0(1,5))undecane
CID 134732384
2,5-Dimethylspiro[1,2,3,3a,3b,4,5,6,6a,7a-decahydrocyclopenta[a]pentalene-7,2'-1,3-dioxolane]
CID 58419134
2,5-Ditert-butylspiro[1,2,3,3a,3b,4,5,6,6a,7a-decahydrocyclopenta[a]pentalene-7,2'-1,3-dioxolane]
CID 59523080
2,5-Di(propan-2-yl)spiro[1,2,3,3a,3b,4,5,6,6a,7a-decahydrocyclopenta[a]pentalene-7,2'-1,3-dioxolane]
CID 60135233
2-[(1R,3aR,6aS)-1-methoxyspiro[1,2,3,5,6,6a-hexahydropentalene-4,2'-1,3-dioxolane]-3a-yl]ethanol
CID 10014613

Frequently Asked Questions

What is the IUPAC name of (3aS,3bS,4S,6aR,7aS)-3a,5,5-trimethylspiro[1,2,3b,4,6,6a,7,7a-octahydrocyclopenta[a]pentalene-3,2'-1,3-dioxolane]-4-ol?
The IUPAC name of (3aS,3bS,4S,6aR,7aS)-3a,5,5-trimethylspiro[1,2,3b,4,6,6a,7,7a-octahydrocyclopenta[a]pentalene-3,2'-1,3-dioxolane]-4-ol (CID 134906382) is (3aS,3bS,4S,6aR,7aS)-3a,5,5-trimethylspiro[1,2,3b,4,6,6a,7,7a-octahydrocyclopenta[a]pentalene-3,2'-1,3-dioxolane]-4-ol.
What is the SMILES notation for (3aS,3bS,4S,6aR,7aS)-3a,5,5-trimethylspiro[1,2,3b,4,6,6a,7,7a-octahydrocyclopenta[a]pentalene-3,2'-1,3-dioxolane]-4-ol?
The canonical SMILES for (3aS,3bS,4S,6aR,7aS)-3a,5,5-trimethylspiro[1,2,3b,4,6,6a,7,7a-octahydrocyclopenta[a]pentalene-3,2'-1,3-dioxolane]-4-ol is CC1(C)C[C@H]2C[C@@H]3CCC4(OCCO4)[C@]3(C)[C@H]2[C@@H]1O.
What is the InChIKey of (3aS,3bS,4S,6aR,7aS)-3a,5,5-trimethylspiro[1,2,3b,4,6,6a,7,7a-octahydrocyclopenta[a]pentalene-3,2'-1,3-dioxolane]-4-ol?
The InChIKey is YNSJFKSFFNADOT-JYKNGBAOSA-N. The full InChI is InChI=1S/C16H26O3/c1-14(2)9-10-8-11-4-5-16(18-6-7-19-16)15(11,3)12(10)13(14)17/h10-13,17H,4-9H2,1-3H3/t10-,11+,12-,13+,15+/m1/s1.
What are the key properties of (3aS,3bS,4S,6aR,7aS)-3a,5,5-trimethylspiro[1,2,3b,4,6,6a,7,7a-octahydrocyclopenta[a]pentalene-3,2'-1,3-dioxolane]-4-ol?
(3aS,3bS,4S,6aR,7aS)-3a,5,5-trimethylspiro[1,2,3b,4,6,6a,7,7a-octahydrocyclopenta[a]pentalene-3,2'-1,3-dioxolane]-4-ol has a molecular weight of 266.38 g/mol, XLogP of 2.57, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bS,4S,6aR,7aS)-3a,5,5-trimethylspiro[1,2,3b,4,6,6a,7,7a-octahydrocyclopenta[a]pentalene-3,2'-1,3-dioxolane]-4-ol is sourced from PubChem (CID 134906382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).