(1'S,2'R,6'R,8'S,9'S,10'R)-9'-(hydroxymethyl)-10'-(methoxymethyl)-1',2'-dimethylspiro[cyclopentane-1,3'-tricyclo[4.4.0.02,8]decane]-10'-ol

C19H32O3 — CID 163096046

IUPAC(1'S,2'R,6'R,8'S,9'S,10'R)-9'-(hydroxymethyl)-10'-(methoxymethyl)-1',2'-dimethylspiro[cyclopentane-1,3'-tricyclo[4.4.0.02,8]decane]-10'-ol
SMILESCOC[C@@]1(O)[C@H](CO)[C@@H]2C[C@H]3CCC4(CCCC4)[C@]2(C)[C@]31C
InChIInChI=1S/C19H32O3/c1-16-13-6-9-18(7-4-5-8-18)17(16,2)14(10-13)15(11-20)19(16,21)12-22-3/h13-15,20-21H,4-12H2,1-3H3/t13-,14+,15-,16+,17+,19-/m1/s1
InChIKeyFLAISZZHUJJTFV-MPTZMVSHSA-N
MW308.46 g/mol
LogP2.99
Rot. Bonds3

About (1'S,2'R,6'R,8'S,9'S,10'R)-9'-(hydroxymethyl)-10'-(methoxymethyl)-1',2'-dimethylspiro[cyclopentane-1,3'-tricyclo[4.4.0.02,8]decane]-10'-ol

(1'S,2'R,6'R,8'S,9'S,10'R)-9'-(hydroxymethyl)-10'-(methoxymethyl)-1',2'-dimethylspiro[cyclopentane-1,3'-tricyclo[4.4.0.02,8]decane]-10'-ol (PubChem CID 163096046) has the molecular formula C19H32O3 and a molecular weight of 308.46 g/mol. Its IUPAC name is (1'S,2'R,6'R,8'S,9'S,10'R)-9'-(hydroxymethyl)-10'-(methoxymethyl)-1',2'-dimethylspiro[cyclopentane-1,3'-tricyclo[4.4.0.02,8]decane]-10'-ol.

Molecular Properties

Compound Name(1'S,2'R,6'R,8'S,9'S,10'R)-9'-(hydroxymethyl)-10'-(methoxymethyl)-1',2'-dimethylspiro[cyclopentane-1,3'-tricyclo[4.4.0.02,8]decane]-10'-ol
PubChem CID163096046
Molecular FormulaC19H32O3
Molecular Weight308.46 g/mol
Exact Mass308.24
IUPAC Name(1'S,2'R,6'R,8'S,9'S,10'R)-9'-(hydroxymethyl)-10'-(methoxymethyl)-1',2'-dimethylspiro[cyclopentane-1,3'-tricyclo[4.4.0.02,8]decane]-10'-ol
SMILESCOC[C@@]1(O)[C@H](CO)[C@@H]2C[C@H]3CCC4(CCCC4)[C@]2(C)[C@]31C
InChIInChI=1S/C19H32O3/c1-16-13-6-9-18(7-4-5-8-18)17(16,2)14(10-13)15(11-20)19(16,21)12-22-3/h13-15,20-21H,4-12H2,1-3H3/t13-,14+,15-,16+,17+,19-/m1/s1
InChIKeyFLAISZZHUJJTFV-MPTZMVSHSA-N
XLogP2.99
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.46
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1'S,2'R,6'R,8'S,9'S,10'R)-9'-(hydroxymethyl)-10'-(methoxymethyl)-1',2'-dimethylspiro[cyclopentane-1,3'-tricyclo[4.4.0.02,8]decane]-10'-ol with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1'S,2'R,6'R,8'S,9'S,10'R)-9'-(hydroxymethyl)-10'-(methoxymethyl)-1',2'-dimethylspiro[cyclopentane-1,3'-tricyclo[4.4.0.02,8]decane]-10'-ol?
The IUPAC name of (1'S,2'R,6'R,8'S,9'S,10'R)-9'-(hydroxymethyl)-10'-(methoxymethyl)-1',2'-dimethylspiro[cyclopentane-1,3'-tricyclo[4.4.0.02,8]decane]-10'-ol (CID 163096046) is (1'S,2'R,6'R,8'S,9'S,10'R)-9'-(hydroxymethyl)-10'-(methoxymethyl)-1',2'-dimethylspiro[cyclopentane-1,3'-tricyclo[4.4.0.02,8]decane]-10'-ol.
What is the SMILES notation for (1'S,2'R,6'R,8'S,9'S,10'R)-9'-(hydroxymethyl)-10'-(methoxymethyl)-1',2'-dimethylspiro[cyclopentane-1,3'-tricyclo[4.4.0.02,8]decane]-10'-ol?
The canonical SMILES for (1'S,2'R,6'R,8'S,9'S,10'R)-9'-(hydroxymethyl)-10'-(methoxymethyl)-1',2'-dimethylspiro[cyclopentane-1,3'-tricyclo[4.4.0.02,8]decane]-10'-ol is COC[C@@]1(O)[C@H](CO)[C@@H]2C[C@H]3CCC4(CCCC4)[C@]2(C)[C@]31C.
What is the InChIKey of (1'S,2'R,6'R,8'S,9'S,10'R)-9'-(hydroxymethyl)-10'-(methoxymethyl)-1',2'-dimethylspiro[cyclopentane-1,3'-tricyclo[4.4.0.02,8]decane]-10'-ol?
The InChIKey is FLAISZZHUJJTFV-MPTZMVSHSA-N. The full InChI is InChI=1S/C19H32O3/c1-16-13-6-9-18(7-4-5-8-18)17(16,2)14(10-13)15(11-20)19(16,21)12-22-3/h13-15,20-21H,4-12H2,1-3H3/t13-,14+,15-,16+,17+,19-/m1/s1.
What are the key properties of (1'S,2'R,6'R,8'S,9'S,10'R)-9'-(hydroxymethyl)-10'-(methoxymethyl)-1',2'-dimethylspiro[cyclopentane-1,3'-tricyclo[4.4.0.02,8]decane]-10'-ol?
(1'S,2'R,6'R,8'S,9'S,10'R)-9'-(hydroxymethyl)-10'-(methoxymethyl)-1',2'-dimethylspiro[cyclopentane-1,3'-tricyclo[4.4.0.02,8]decane]-10'-ol has a molecular weight of 308.46 g/mol, XLogP of 2.99, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,2'R,6'R,8'S,9'S,10'R)-9'-(hydroxymethyl)-10'-(methoxymethyl)-1',2'-dimethylspiro[cyclopentane-1,3'-tricyclo[4.4.0.02,8]decane]-10'-ol is sourced from PubChem (CID 163096046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).