(1S,2R,4aR,7R)-7-hydroperoxy-4a-methyl-8-methylidene-2-propan-2-yl-3,4,5,6,7,8a-hexahydro-1H-naphthalene-1,2-diol

C15H26O4 — CID 102403243

IUPAC(1S,2R,4aR,7R)-7-hydroperoxy-4a-methyl-8-methylidene-2-propan-2-yl-3,4,5,6,7,8a-hexahydro-1H-naphthalene-1,2-diol
SMILESC=C1C2[C@H](O)[C@](O)(C(C)C)CC[C@@]2(C)CC[C@H]1OO
InChIInChI=1S/C15H26O4/c1-9(2)15(17)8-7-14(4)6-5-11(19-18)10(3)12(14)13(15)16/h9,11-13,16-18H,3,5-8H2,1-2,4H3/t11-,12?,13+,14-,15-/m1/s1
InChIKeyDNJJWMLNDCTUME-ZQQMXMEDSA-N
MW270.37 g/mol
LogP2.36
Rot. Bonds2

About (1S,2R,4aR,7R)-7-hydroperoxy-4a-methyl-8-methylidene-2-propan-2-yl-3,4,5,6,7,8a-hexahydro-1H-naphthalene-1,2-diol

(1S,2R,4aR,7R)-7-hydroperoxy-4a-methyl-8-methylidene-2-propan-2-yl-3,4,5,6,7,8a-hexahydro-1H-naphthalene-1,2-diol (PubChem CID 102403243) has the molecular formula C15H26O4 and a molecular weight of 270.37 g/mol. Its IUPAC name is (1S,2R,4aR,7R)-7-hydroperoxy-4a-methyl-8-methylidene-2-propan-2-yl-3,4,5,6,7,8a-hexahydro-1H-naphthalene-1,2-diol.

Molecular Properties

Compound Name(1S,2R,4aR,7R)-7-hydroperoxy-4a-methyl-8-methylidene-2-propan-2-yl-3,4,5,6,7,8a-hexahydro-1H-naphthalene-1,2-diol
PubChem CID102403243
Molecular FormulaC15H26O4
Molecular Weight270.37 g/mol
Exact Mass270.18
IUPAC Name(1S,2R,4aR,7R)-7-hydroperoxy-4a-methyl-8-methylidene-2-propan-2-yl-3,4,5,6,7,8a-hexahydro-1H-naphthalene-1,2-diol
SMILESC=C1C2[C@H](O)[C@](O)(C(C)C)CC[C@@]2(C)CC[C@H]1OO
InChIInChI=1S/C15H26O4/c1-9(2)15(17)8-7-14(4)6-5-11(19-18)10(3)12(14)13(15)16/h9,11-13,16-18H,3,5-8H2,1-2,4H3/t11-,12?,13+,14-,15-/m1/s1
InChIKeyDNJJWMLNDCTUME-ZQQMXMEDSA-N
XLogP2.36
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4aR,7R)-7-hydroperoxy-4a-methyl-8-methylidene-2-propan-2-yl-3,4,5,6,7,8a-hexahydro-1H-naphthalene-1,2-diol?
The IUPAC name of (1S,2R,4aR,7R)-7-hydroperoxy-4a-methyl-8-methylidene-2-propan-2-yl-3,4,5,6,7,8a-hexahydro-1H-naphthalene-1,2-diol (CID 102403243) is (1S,2R,4aR,7R)-7-hydroperoxy-4a-methyl-8-methylidene-2-propan-2-yl-3,4,5,6,7,8a-hexahydro-1H-naphthalene-1,2-diol.
What is the SMILES notation for (1S,2R,4aR,7R)-7-hydroperoxy-4a-methyl-8-methylidene-2-propan-2-yl-3,4,5,6,7,8a-hexahydro-1H-naphthalene-1,2-diol?
The canonical SMILES for (1S,2R,4aR,7R)-7-hydroperoxy-4a-methyl-8-methylidene-2-propan-2-yl-3,4,5,6,7,8a-hexahydro-1H-naphthalene-1,2-diol is C=C1C2[C@H](O)[C@](O)(C(C)C)CC[C@@]2(C)CC[C@H]1OO.
What is the InChIKey of (1S,2R,4aR,7R)-7-hydroperoxy-4a-methyl-8-methylidene-2-propan-2-yl-3,4,5,6,7,8a-hexahydro-1H-naphthalene-1,2-diol?
The InChIKey is DNJJWMLNDCTUME-ZQQMXMEDSA-N. The full InChI is InChI=1S/C15H26O4/c1-9(2)15(17)8-7-14(4)6-5-11(19-18)10(3)12(14)13(15)16/h9,11-13,16-18H,3,5-8H2,1-2,4H3/t11-,12?,13+,14-,15-/m1/s1.
What are the key properties of (1S,2R,4aR,7R)-7-hydroperoxy-4a-methyl-8-methylidene-2-propan-2-yl-3,4,5,6,7,8a-hexahydro-1H-naphthalene-1,2-diol?
(1S,2R,4aR,7R)-7-hydroperoxy-4a-methyl-8-methylidene-2-propan-2-yl-3,4,5,6,7,8a-hexahydro-1H-naphthalene-1,2-diol has a molecular weight of 270.37 g/mol, XLogP of 2.36, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4aR,7R)-7-hydroperoxy-4a-methyl-8-methylidene-2-propan-2-yl-3,4,5,6,7,8a-hexahydro-1H-naphthalene-1,2-diol is sourced from PubChem (CID 102403243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).