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

C15H26O2 — CID 15884560

IUPAC(1S,4R,4aS,8S,8aR)-8-hydroperoxy-4-methyl-7-methylidene-1-propan-2-yl-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene
SMILESC=C1CC[C@@H]2[C@H]([C@@H]1OO)[C@H](C(C)C)CC[C@H]2C
InChIInChI=1S/C15H26O2/c1-9(2)12-7-5-10(3)13-8-6-11(4)15(17-16)14(12)13/h9-10,12-16H,4-8H2,1-3H3/t10-,12+,13+,14-,15-/m1/s1
InChIKeyHDFKBEJRIMMBTN-BGNCJLHMSA-N
MW238.37 g/mol
LogP4.13
Rot. Bonds2

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

(1S,4R,4aS,8S,8aR)-8-hydroperoxy-4-methyl-7-methylidene-1-propan-2-yl-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene (PubChem CID 15884560) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is (1S,4R,4aS,8S,8aR)-8-hydroperoxy-4-methyl-7-methylidene-1-propan-2-yl-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene.

Molecular Properties

Compound Name(1S,4R,4aS,8S,8aR)-8-hydroperoxy-4-methyl-7-methylidene-1-propan-2-yl-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene
PubChem CID15884560
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Name(1S,4R,4aS,8S,8aR)-8-hydroperoxy-4-methyl-7-methylidene-1-propan-2-yl-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene
SMILESC=C1CC[C@@H]2[C@H]([C@@H]1OO)[C@H](C(C)C)CC[C@H]2C
InChIInChI=1S/C15H26O2/c1-9(2)12-7-5-10(3)13-8-6-11(4)15(17-16)14(12)13/h9-10,12-16H,4-8H2,1-3H3/t10-,12+,13+,14-,15-/m1/s1
InChIKeyHDFKBEJRIMMBTN-BGNCJLHMSA-N
XLogP4.13
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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,4R,4aS,8S,8aR)-8-hydroperoxy-4-methyl-7-methylidene-1-propan-2-yl-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene?
The IUPAC name of (1S,4R,4aS,8S,8aR)-8-hydroperoxy-4-methyl-7-methylidene-1-propan-2-yl-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene (CID 15884560) is (1S,4R,4aS,8S,8aR)-8-hydroperoxy-4-methyl-7-methylidene-1-propan-2-yl-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene.
What is the SMILES notation for (1S,4R,4aS,8S,8aR)-8-hydroperoxy-4-methyl-7-methylidene-1-propan-2-yl-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene?
The canonical SMILES for (1S,4R,4aS,8S,8aR)-8-hydroperoxy-4-methyl-7-methylidene-1-propan-2-yl-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene is C=C1CC[C@@H]2[C@H]([C@@H]1OO)[C@H](C(C)C)CC[C@H]2C.
What is the InChIKey of (1S,4R,4aS,8S,8aR)-8-hydroperoxy-4-methyl-7-methylidene-1-propan-2-yl-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene?
The InChIKey is HDFKBEJRIMMBTN-BGNCJLHMSA-N. The full InChI is InChI=1S/C15H26O2/c1-9(2)12-7-5-10(3)13-8-6-11(4)15(17-16)14(12)13/h9-10,12-16H,4-8H2,1-3H3/t10-,12+,13+,14-,15-/m1/s1.
What are the key properties of (1S,4R,4aS,8S,8aR)-8-hydroperoxy-4-methyl-7-methylidene-1-propan-2-yl-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene?
(1S,4R,4aS,8S,8aR)-8-hydroperoxy-4-methyl-7-methylidene-1-propan-2-yl-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene has a molecular weight of 238.37 g/mol, XLogP of 4.13, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,4aS,8S,8aR)-8-hydroperoxy-4-methyl-7-methylidene-1-propan-2-yl-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene is sourced from PubChem (CID 15884560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).