(1aS,2S,7R,7aS)-4,7-dimethyl-2-propan-2-yl-2,7a-dihydro-1aH-naphtho[2,3-b]oxiren-7-ol

C15H20O2 — CID 100922601

IUPAC(1aS,2S,7R,7aS)-4,7-dimethyl-2-propan-2-yl-2,7a-dihydro-1aH-naphtho[2,3-b]oxiren-7-ol
SMILESCc1ccc2c(c1)[C@H](C(C)C)[C@@H]1O[C@@H]1[C@]2(C)O
InChIInChI=1S/C15H20O2/c1-8(2)12-10-7-9(3)5-6-11(10)15(4,16)14-13(12)17-14/h5-8,12-14,16H,1-4H3/t12-,13-,14-,15+/m0/s1
InChIKeyUCPJRNGBCVLKTH-ZQDZILKHSA-N
MW232.32 g/mol
LogP2.72
Rot. Bonds1

About (1aS,2S,7R,7aS)-4,7-dimethyl-2-propan-2-yl-2,7a-dihydro-1aH-naphtho[2,3-b]oxiren-7-ol

(1aS,2S,7R,7aS)-4,7-dimethyl-2-propan-2-yl-2,7a-dihydro-1aH-naphtho[2,3-b]oxiren-7-ol (PubChem CID 100922601) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is (1aS,2S,7R,7aS)-4,7-dimethyl-2-propan-2-yl-2,7a-dihydro-1aH-naphtho[2,3-b]oxiren-7-ol.

Molecular Properties

Compound Name(1aS,2S,7R,7aS)-4,7-dimethyl-2-propan-2-yl-2,7a-dihydro-1aH-naphtho[2,3-b]oxiren-7-ol
PubChem CID100922601
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Name(1aS,2S,7R,7aS)-4,7-dimethyl-2-propan-2-yl-2,7a-dihydro-1aH-naphtho[2,3-b]oxiren-7-ol
SMILESCc1ccc2c(c1)[C@H](C(C)C)[C@@H]1O[C@@H]1[C@]2(C)O
InChIInChI=1S/C15H20O2/c1-8(2)12-10-7-9(3)5-6-11(10)15(4,16)14-13(12)17-14/h5-8,12-14,16H,1-4H3/t12-,13-,14-,15+/m0/s1
InChIKeyUCPJRNGBCVLKTH-ZQDZILKHSA-N
XLogP2.72
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1aS,2S,7R,7aS)-4,7-dimethyl-2-propan-2-yl-2,7a-dihydro-1aH-naphtho[2,3-b]oxiren-7-ol?
The IUPAC name of (1aS,2S,7R,7aS)-4,7-dimethyl-2-propan-2-yl-2,7a-dihydro-1aH-naphtho[2,3-b]oxiren-7-ol (CID 100922601) is (1aS,2S,7R,7aS)-4,7-dimethyl-2-propan-2-yl-2,7a-dihydro-1aH-naphtho[2,3-b]oxiren-7-ol.
What is the SMILES notation for (1aS,2S,7R,7aS)-4,7-dimethyl-2-propan-2-yl-2,7a-dihydro-1aH-naphtho[2,3-b]oxiren-7-ol?
The canonical SMILES for (1aS,2S,7R,7aS)-4,7-dimethyl-2-propan-2-yl-2,7a-dihydro-1aH-naphtho[2,3-b]oxiren-7-ol is Cc1ccc2c(c1)[C@H](C(C)C)[C@@H]1O[C@@H]1[C@]2(C)O.
What is the InChIKey of (1aS,2S,7R,7aS)-4,7-dimethyl-2-propan-2-yl-2,7a-dihydro-1aH-naphtho[2,3-b]oxiren-7-ol?
The InChIKey is UCPJRNGBCVLKTH-ZQDZILKHSA-N. The full InChI is InChI=1S/C15H20O2/c1-8(2)12-10-7-9(3)5-6-11(10)15(4,16)14-13(12)17-14/h5-8,12-14,16H,1-4H3/t12-,13-,14-,15+/m0/s1.
What are the key properties of (1aS,2S,7R,7aS)-4,7-dimethyl-2-propan-2-yl-2,7a-dihydro-1aH-naphtho[2,3-b]oxiren-7-ol?
(1aS,2S,7R,7aS)-4,7-dimethyl-2-propan-2-yl-2,7a-dihydro-1aH-naphtho[2,3-b]oxiren-7-ol has a molecular weight of 232.32 g/mol, XLogP of 2.72, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1aS,2S,7R,7aS)-4,7-dimethyl-2-propan-2-yl-2,7a-dihydro-1aH-naphtho[2,3-b]oxiren-7-ol is sourced from PubChem (CID 100922601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).