(3E,4aS,5S)-5-hydroxy-4a-methyl-3-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one

C21H28O2 — CID 68965556

IUPAC(3E,4aS,5S)-5-hydroxy-4a-methyl-3-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one
SMILESC=C(C)[C@@H]1CC=C(/C=C2\C[C@@]3(C)C(=CC2=O)CCC[C@@H]3O)CC1
InChIInChI=1S/C21H28O2/c1-14(2)16-9-7-15(8-10-16)11-17-13-21(3)18(12-19(17)22)5-4-6-20(21)23/h7,11-12,16,20,23H,1,4-6,8-10,13H2,2-3H3/b17-11+/t16-,20+,21+/m1/s1
InChIKeyKSDJQYBJYIVEDX-ZTFCMYMRSA-N
MW312.45 g/mol
LogP4.67
Rot. Bonds2

About (3E,4aS,5S)-5-hydroxy-4a-methyl-3-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one

(3E,4aS,5S)-5-hydroxy-4a-methyl-3-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one (PubChem CID 68965556) has the molecular formula C21H28O2 and a molecular weight of 312.45 g/mol. Its IUPAC name is (3E,4aS,5S)-5-hydroxy-4a-methyl-3-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one.

Molecular Properties

Compound Name(3E,4aS,5S)-5-hydroxy-4a-methyl-3-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one
PubChem CID68965556
Molecular FormulaC21H28O2
Molecular Weight312.45 g/mol
Exact Mass312.21
IUPAC Name(3E,4aS,5S)-5-hydroxy-4a-methyl-3-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one
SMILESC=C(C)[C@@H]1CC=C(/C=C2\C[C@@]3(C)C(=CC2=O)CCC[C@@H]3O)CC1
InChIInChI=1S/C21H28O2/c1-14(2)16-9-7-15(8-10-16)11-17-13-21(3)18(12-19(17)22)5-4-6-20(21)23/h7,11-12,16,20,23H,1,4-6,8-10,13H2,2-3H3/b17-11+/t16-,20+,21+/m1/s1
InChIKeyKSDJQYBJYIVEDX-ZTFCMYMRSA-N
XLogP4.67
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E,4aS,5S)-5-hydroxy-4a-methyl-3-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one?
The IUPAC name of (3E,4aS,5S)-5-hydroxy-4a-methyl-3-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one (CID 68965556) is (3E,4aS,5S)-5-hydroxy-4a-methyl-3-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one.
What is the SMILES notation for (3E,4aS,5S)-5-hydroxy-4a-methyl-3-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one?
The canonical SMILES for (3E,4aS,5S)-5-hydroxy-4a-methyl-3-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one is C=C(C)[C@@H]1CC=C(/C=C2\C[C@@]3(C)C(=CC2=O)CCC[C@@H]3O)CC1.
What is the InChIKey of (3E,4aS,5S)-5-hydroxy-4a-methyl-3-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one?
The InChIKey is KSDJQYBJYIVEDX-ZTFCMYMRSA-N. The full InChI is InChI=1S/C21H28O2/c1-14(2)16-9-7-15(8-10-16)11-17-13-21(3)18(12-19(17)22)5-4-6-20(21)23/h7,11-12,16,20,23H,1,4-6,8-10,13H2,2-3H3/b17-11+/t16-,20+,21+/m1/s1.
What are the key properties of (3E,4aS,5S)-5-hydroxy-4a-methyl-3-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one?
(3E,4aS,5S)-5-hydroxy-4a-methyl-3-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one has a molecular weight of 312.45 g/mol, XLogP of 4.67, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,4aS,5S)-5-hydroxy-4a-methyl-3-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methylidene]-5,6,7,8-tetrahydro-4H-naphthalen-2-one is sourced from PubChem (CID 68965556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).