(2S,4R,6S,8S,9S,10S,12S)-4-(hydroxymethyl)-4,8,9-trimethyl-11-oxatetracyclo[6.4.0.02,6.010,12]dodecan-9-ol

C15H24O3 — CID 139586952

IUPAC(2S,4R,6S,8S,9S,10S,12S)-4-(hydroxymethyl)-4,8,9-trimethyl-11-oxatetracyclo[6.4.0.02,6.010,12]dodecan-9-ol
SMILESC[C@]1(CO)CC2C3[C@@H]4O[C@@H]4[C@@](C)(O)[C@@]3(C)C[C@@H]2C1
InChIInChI=1S/C15H24O3/c1-13(7-16)4-8-5-14(2)10(9(8)6-13)11-12(18-11)15(14,3)17/h8-12,16-17H,4-7H2,1-3H3/t8-,9?,10?,11-,12-,13+,14-,15+/m0/s1
InChIKeyOCHFXMGZTXUYLJ-PUFFNTPJSA-N
MW252.35 g/mol
LogP1.57
Rot. Bonds1

About (2S,4R,6S,8S,9S,10S,12S)-4-(hydroxymethyl)-4,8,9-trimethyl-11-oxatetracyclo[6.4.0.02,6.010,12]dodecan-9-ol

(2S,4R,6S,8S,9S,10S,12S)-4-(hydroxymethyl)-4,8,9-trimethyl-11-oxatetracyclo[6.4.0.02,6.010,12]dodecan-9-ol (PubChem CID 139586952) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is (2S,4R,6S,8S,9S,10S,12S)-4-(hydroxymethyl)-4,8,9-trimethyl-11-oxatetracyclo[6.4.0.02,6.010,12]dodecan-9-ol.

Molecular Properties

Compound Name(2S,4R,6S,8S,9S,10S,12S)-4-(hydroxymethyl)-4,8,9-trimethyl-11-oxatetracyclo[6.4.0.02,6.010,12]dodecan-9-ol
PubChem CID139586952
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name(2S,4R,6S,8S,9S,10S,12S)-4-(hydroxymethyl)-4,8,9-trimethyl-11-oxatetracyclo[6.4.0.02,6.010,12]dodecan-9-ol
SMILESC[C@]1(CO)CC2C3[C@@H]4O[C@@H]4[C@@](C)(O)[C@@]3(C)C[C@@H]2C1
InChIInChI=1S/C15H24O3/c1-13(7-16)4-8-5-14(2)10(9(8)6-13)11-12(18-11)15(14,3)17/h8-12,16-17H,4-7H2,1-3H3/t8-,9?,10?,11-,12-,13+,14-,15+/m0/s1
InChIKeyOCHFXMGZTXUYLJ-PUFFNTPJSA-N
XLogP1.57
TPSA52.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (2S,4R,6S,8S,9S,10S,12S)-4-(hydroxymethyl)-4,8,9-trimethyl-11-oxatetracyclo[6.4.0.02,6.010,12]dodecan-9-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R,6S,8S,9S,10S,12S)-4-(hydroxymethyl)-4,8,9-trimethyl-11-oxatetracyclo[6.4.0.02,6.010,12]dodecan-9-ol?
The IUPAC name of (2S,4R,6S,8S,9S,10S,12S)-4-(hydroxymethyl)-4,8,9-trimethyl-11-oxatetracyclo[6.4.0.02,6.010,12]dodecan-9-ol (CID 139586952) is (2S,4R,6S,8S,9S,10S,12S)-4-(hydroxymethyl)-4,8,9-trimethyl-11-oxatetracyclo[6.4.0.02,6.010,12]dodecan-9-ol.
What is the SMILES notation for (2S,4R,6S,8S,9S,10S,12S)-4-(hydroxymethyl)-4,8,9-trimethyl-11-oxatetracyclo[6.4.0.02,6.010,12]dodecan-9-ol?
The canonical SMILES for (2S,4R,6S,8S,9S,10S,12S)-4-(hydroxymethyl)-4,8,9-trimethyl-11-oxatetracyclo[6.4.0.02,6.010,12]dodecan-9-ol is C[C@]1(CO)CC2C3[C@@H]4O[C@@H]4[C@@](C)(O)[C@@]3(C)C[C@@H]2C1.
What is the InChIKey of (2S,4R,6S,8S,9S,10S,12S)-4-(hydroxymethyl)-4,8,9-trimethyl-11-oxatetracyclo[6.4.0.02,6.010,12]dodecan-9-ol?
The InChIKey is OCHFXMGZTXUYLJ-PUFFNTPJSA-N. The full InChI is InChI=1S/C15H24O3/c1-13(7-16)4-8-5-14(2)10(9(8)6-13)11-12(18-11)15(14,3)17/h8-12,16-17H,4-7H2,1-3H3/t8-,9?,10?,11-,12-,13+,14-,15+/m0/s1.
What are the key properties of (2S,4R,6S,8S,9S,10S,12S)-4-(hydroxymethyl)-4,8,9-trimethyl-11-oxatetracyclo[6.4.0.02,6.010,12]dodecan-9-ol?
(2S,4R,6S,8S,9S,10S,12S)-4-(hydroxymethyl)-4,8,9-trimethyl-11-oxatetracyclo[6.4.0.02,6.010,12]dodecan-9-ol has a molecular weight of 252.35 g/mol, XLogP of 1.57, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,6S,8S,9S,10S,12S)-4-(hydroxymethyl)-4,8,9-trimethyl-11-oxatetracyclo[6.4.0.02,6.010,12]dodecan-9-ol is sourced from PubChem (CID 139586952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).