(1S,3S,4aR,5S)-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalen-1-ol

C15H24O — CID 42608146

IUPAC(1S,3S,4aR,5S)-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalen-1-ol
SMILESC=C(C)[C@@H]1C[C@H](O)C2=CCC[C@H](C)[C@@]2(C)C1
InChIInChI=1S/C15H24O/c1-10(2)12-8-14(16)13-7-5-6-11(3)15(13,4)9-12/h7,11-12,14,16H,1,5-6,8-9H2,2-4H3/t11-,12+,14-,15+/m0/s1
InChIKeyDPDBSHAVHRQWMU-MYZSUADSSA-N
MW220.36 g/mol
LogP3.70
Rot. Bonds1

About (1S,3S,4aR,5S)-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalen-1-ol

(1S,3S,4aR,5S)-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalen-1-ol (PubChem CID 42608146) has the molecular formula C15H24O and a molecular weight of 220.36 g/mol. Its IUPAC name is (1S,3S,4aR,5S)-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalen-1-ol.

Molecular Properties

Compound Name(1S,3S,4aR,5S)-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalen-1-ol
PubChem CID42608146
Molecular FormulaC15H24O
Molecular Weight220.36 g/mol
Exact Mass220.18
IUPAC Name(1S,3S,4aR,5S)-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalen-1-ol
SMILESC=C(C)[C@@H]1C[C@H](O)C2=CCC[C@H](C)[C@@]2(C)C1
InChIInChI=1S/C15H24O/c1-10(2)12-8-14(16)13-7-5-6-11(3)15(13,4)9-12/h7,11-12,14,16H,1,5-6,8-9H2,2-4H3/t11-,12+,14-,15+/m0/s1
InChIKeyDPDBSHAVHRQWMU-MYZSUADSSA-N
XLogP3.70
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.36
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,4aR,5S)-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalen-1-ol?
The IUPAC name of (1S,3S,4aR,5S)-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalen-1-ol (CID 42608146) is (1S,3S,4aR,5S)-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalen-1-ol.
What is the SMILES notation for (1S,3S,4aR,5S)-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalen-1-ol?
The canonical SMILES for (1S,3S,4aR,5S)-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalen-1-ol is C=C(C)[C@@H]1C[C@H](O)C2=CCC[C@H](C)[C@@]2(C)C1.
What is the InChIKey of (1S,3S,4aR,5S)-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalen-1-ol?
The InChIKey is DPDBSHAVHRQWMU-MYZSUADSSA-N. The full InChI is InChI=1S/C15H24O/c1-10(2)12-8-14(16)13-7-5-6-11(3)15(13,4)9-12/h7,11-12,14,16H,1,5-6,8-9H2,2-4H3/t11-,12+,14-,15+/m0/s1.
What are the key properties of (1S,3S,4aR,5S)-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalen-1-ol?
(1S,3S,4aR,5S)-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalen-1-ol has a molecular weight of 220.36 g/mol, XLogP of 3.70, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4aR,5S)-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalen-1-ol is sourced from PubChem (CID 42608146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).