1,3,3-trimethyl-2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)bicyclo[2.2.1]heptan-2-ol

C18H30O2S — CID 115401248

IUPAC1,3,3-trimethyl-2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)bicyclo[2.2.1]heptan-2-ol
SMILESCC12CCC(C1)C(C)(C)C2(O)C1CCOC2(CCSC2)C1
InChIInChI=1S/C18H30O2S/c1-15(2)13-4-6-16(3,10-13)18(15,19)14-5-8-20-17(11-14)7-9-21-12-17/h13-14,19H,4-12H2,1-3H3
InChIKeyNBLBNTXBPUMONH-UHFFFAOYSA-N
MW310.50 g/mol
LogP3.87
Rot. Bonds1

About 1,3,3-trimethyl-2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)bicyclo[2.2.1]heptan-2-ol

1,3,3-trimethyl-2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)bicyclo[2.2.1]heptan-2-ol (PubChem CID 115401248) has the molecular formula C18H30O2S and a molecular weight of 310.50 g/mol. Its IUPAC name is 1,3,3-trimethyl-2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)bicyclo[2.2.1]heptan-2-ol.

Molecular Properties

Compound Name1,3,3-trimethyl-2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)bicyclo[2.2.1]heptan-2-ol
PubChem CID115401248
Molecular FormulaC18H30O2S
Molecular Weight310.50 g/mol
Exact Mass310.20
IUPAC Name1,3,3-trimethyl-2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)bicyclo[2.2.1]heptan-2-ol
SMILESCC12CCC(C1)C(C)(C)C2(O)C1CCOC2(CCSC2)C1
InChIInChI=1S/C18H30O2S/c1-15(2)13-4-6-16(3,10-13)18(15,19)14-5-8-20-17(11-14)7-9-21-12-17/h13-14,19H,4-12H2,1-3H3
InChIKeyNBLBNTXBPUMONH-UHFFFAOYSA-N
XLogP3.87
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.50
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1,3,3-trimethyl-2-(6-oxaspiro[4.5]decan-9-yl)bicyclo[2.2.1]heptan-2-ol
CID 115401216
4,4-dimethyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)cycloheptan-1-ol
CID 79913693
2-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)cyclopentan-1-ol
CID 79913501
3,3-dimethyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)cyclohexan-1-ol
CID 79913687
1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)-4-propan-2-ylcyclohexan-1-ol
CID 79900652
3-methyl-4-(6-oxa-2-thiaspiro[4.5]decan-9-yl)oxan-4-ol
CID 114240710
2-methyl-4-(6-oxa-2-thiaspiro[4.5]decan-9-yl)oxan-4-ol
CID 79912378
3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)oxolane-3-carboxylic acid
CID 79902944
9-(3-chloro-1-methylcyclopentyl)-6-oxa-2-thiaspiro[4.5]decane
CID 116540212
2-methyl-2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)azepane
CID 79912308
4,4-dimethyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)cyclohexan-1-ol
CID 79912723
(2,2-dimethylcyclopropyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone
CID 107003974

Frequently Asked Questions

What is the IUPAC name of 1,3,3-trimethyl-2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)bicyclo[2.2.1]heptan-2-ol?
The IUPAC name of 1,3,3-trimethyl-2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)bicyclo[2.2.1]heptan-2-ol (CID 115401248) is 1,3,3-trimethyl-2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)bicyclo[2.2.1]heptan-2-ol.
What is the SMILES notation for 1,3,3-trimethyl-2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)bicyclo[2.2.1]heptan-2-ol?
The canonical SMILES for 1,3,3-trimethyl-2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)bicyclo[2.2.1]heptan-2-ol is CC12CCC(C1)C(C)(C)C2(O)C1CCOC2(CCSC2)C1.
What is the InChIKey of 1,3,3-trimethyl-2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)bicyclo[2.2.1]heptan-2-ol?
The InChIKey is NBLBNTXBPUMONH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O2S/c1-15(2)13-4-6-16(3,10-13)18(15,19)14-5-8-20-17(11-14)7-9-21-12-17/h13-14,19H,4-12H2,1-3H3.
What are the key properties of 1,3,3-trimethyl-2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)bicyclo[2.2.1]heptan-2-ol?
1,3,3-trimethyl-2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)bicyclo[2.2.1]heptan-2-ol has a molecular weight of 310.50 g/mol, XLogP of 3.87, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3-trimethyl-2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)bicyclo[2.2.1]heptan-2-ol is sourced from PubChem (CID 115401248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).