2-[(1aR,1bS,2R,5aR,6aR)-1b,2-dimethyl-2,3,5a,6-tetrahydro-1aH-indeno[1,2-b]oxiren-6a-yl]-3-methylidenebutane-1,4-diol

C16H24O3 — CID 118638664

IUPAC2-[(1aR,1bS,2R,5aR,6aR)-1b,2-dimethyl-2,3,5a,6-tetrahydro-1aH-indeno[1,2-b]oxiren-6a-yl]-3-methylidenebutane-1,4-diol
SMILESC=C(CO)C(CO)[C@]12C[C@@H]3C=CC[C@@H](C)[C@]3(C)[C@H]1O2
InChIInChI=1S/C16H24O3/c1-10(8-17)13(9-18)16-7-12-6-4-5-11(2)15(12,3)14(16)19-16/h4,6,11-14,17-18H,1,5,7-9H2,2-3H3/t11-,12+,13?,14-,15+,16-/m1/s1
InChIKeyAYQOFFMLYVEOEA-KNABHZPTSA-N
MW264.36 g/mol
LogP1.90
Rot. Bonds4

About 2-[(1aR,1bS,2R,5aR,6aR)-1b,2-dimethyl-2,3,5a,6-tetrahydro-1aH-indeno[1,2-b]oxiren-6a-yl]-3-methylidenebutane-1,4-diol

2-[(1aR,1bS,2R,5aR,6aR)-1b,2-dimethyl-2,3,5a,6-tetrahydro-1aH-indeno[1,2-b]oxiren-6a-yl]-3-methylidenebutane-1,4-diol (PubChem CID 118638664) has the molecular formula C16H24O3 and a molecular weight of 264.36 g/mol. Its IUPAC name is 2-[(1aR,1bS,2R,5aR,6aR)-1b,2-dimethyl-2,3,5a,6-tetrahydro-1aH-indeno[1,2-b]oxiren-6a-yl]-3-methylidenebutane-1,4-diol.

Molecular Properties

Compound Name2-[(1aR,1bS,2R,5aR,6aR)-1b,2-dimethyl-2,3,5a,6-tetrahydro-1aH-indeno[1,2-b]oxiren-6a-yl]-3-methylidenebutane-1,4-diol
PubChem CID118638664
Molecular FormulaC16H24O3
Molecular Weight264.36 g/mol
Exact Mass264.17
IUPAC Name2-[(1aR,1bS,2R,5aR,6aR)-1b,2-dimethyl-2,3,5a,6-tetrahydro-1aH-indeno[1,2-b]oxiren-6a-yl]-3-methylidenebutane-1,4-diol
SMILESC=C(CO)C(CO)[C@]12C[C@@H]3C=CC[C@@H](C)[C@]3(C)[C@H]1O2
InChIInChI=1S/C16H24O3/c1-10(8-17)13(9-18)16-7-12-6-4-5-11(2)15(12,3)14(16)19-16/h4,6,11-14,17-18H,1,5,7-9H2,2-3H3/t11-,12+,13?,14-,15+,16-/m1/s1
InChIKeyAYQOFFMLYVEOEA-KNABHZPTSA-N
XLogP1.90
TPSA52.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1aR,1bS,2R,5aR,6aR)-1b,2-dimethyl-2,3,5a,6-tetrahydro-1aH-indeno[1,2-b]oxiren-6a-yl]-3-methylidenebutane-1,4-diol?
The IUPAC name of 2-[(1aR,1bS,2R,5aR,6aR)-1b,2-dimethyl-2,3,5a,6-tetrahydro-1aH-indeno[1,2-b]oxiren-6a-yl]-3-methylidenebutane-1,4-diol (CID 118638664) is 2-[(1aR,1bS,2R,5aR,6aR)-1b,2-dimethyl-2,3,5a,6-tetrahydro-1aH-indeno[1,2-b]oxiren-6a-yl]-3-methylidenebutane-1,4-diol.
What is the SMILES notation for 2-[(1aR,1bS,2R,5aR,6aR)-1b,2-dimethyl-2,3,5a,6-tetrahydro-1aH-indeno[1,2-b]oxiren-6a-yl]-3-methylidenebutane-1,4-diol?
The canonical SMILES for 2-[(1aR,1bS,2R,5aR,6aR)-1b,2-dimethyl-2,3,5a,6-tetrahydro-1aH-indeno[1,2-b]oxiren-6a-yl]-3-methylidenebutane-1,4-diol is C=C(CO)C(CO)[C@]12C[C@@H]3C=CC[C@@H](C)[C@]3(C)[C@H]1O2.
What is the InChIKey of 2-[(1aR,1bS,2R,5aR,6aR)-1b,2-dimethyl-2,3,5a,6-tetrahydro-1aH-indeno[1,2-b]oxiren-6a-yl]-3-methylidenebutane-1,4-diol?
The InChIKey is AYQOFFMLYVEOEA-KNABHZPTSA-N. The full InChI is InChI=1S/C16H24O3/c1-10(8-17)13(9-18)16-7-12-6-4-5-11(2)15(12,3)14(16)19-16/h4,6,11-14,17-18H,1,5,7-9H2,2-3H3/t11-,12+,13?,14-,15+,16-/m1/s1.
What are the key properties of 2-[(1aR,1bS,2R,5aR,6aR)-1b,2-dimethyl-2,3,5a,6-tetrahydro-1aH-indeno[1,2-b]oxiren-6a-yl]-3-methylidenebutane-1,4-diol?
2-[(1aR,1bS,2R,5aR,6aR)-1b,2-dimethyl-2,3,5a,6-tetrahydro-1aH-indeno[1,2-b]oxiren-6a-yl]-3-methylidenebutane-1,4-diol has a molecular weight of 264.36 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1aR,1bS,2R,5aR,6aR)-1b,2-dimethyl-2,3,5a,6-tetrahydro-1aH-indeno[1,2-b]oxiren-6a-yl]-3-methylidenebutane-1,4-diol is sourced from PubChem (CID 118638664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).