(4S,5R)-5-[[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-4-hydroxycyclopent-2-en-1-one

C20H30O2 — CID 11426630

IUPAC(4S,5R)-5-[[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-4-hydroxycyclopent-2-en-1-one
SMILESCC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C[C@H]1C(=O)C=C[C@@H]1O
InChIInChI=1S/C20H30O2/c1-13-6-9-18-19(2,3)10-5-11-20(18,4)15(13)12-14-16(21)7-8-17(14)22/h6-8,14-16,18,21H,5,9-12H2,1-4H3/t14-,15+,16+,18+,20-/m1/s1
InChIKeyLQTADMSVJQUTPA-POSZSDEYSA-N
MW302.46 g/mol
LogP4.29
Rot. Bonds2

About (4S,5R)-5-[[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-4-hydroxycyclopent-2-en-1-one

(4S,5R)-5-[[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-4-hydroxycyclopent-2-en-1-one (PubChem CID 11426630) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is (4S,5R)-5-[[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-4-hydroxycyclopent-2-en-1-one.

Molecular Properties

Compound Name(4S,5R)-5-[[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-4-hydroxycyclopent-2-en-1-one
PubChem CID11426630
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name(4S,5R)-5-[[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-4-hydroxycyclopent-2-en-1-one
SMILESCC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C[C@H]1C(=O)C=C[C@@H]1O
InChIInChI=1S/C20H30O2/c1-13-6-9-18-19(2,3)10-5-11-20(18,4)15(13)12-14-16(21)7-8-17(14)22/h6-8,14-16,18,21H,5,9-12H2,1-4H3/t14-,15+,16+,18+,20-/m1/s1
InChIKeyLQTADMSVJQUTPA-POSZSDEYSA-N
XLogP4.29
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (4S,5R)-5-[[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-4-hydroxycyclopent-2-en-1-one?
The IUPAC name of (4S,5R)-5-[[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-4-hydroxycyclopent-2-en-1-one (CID 11426630) is (4S,5R)-5-[[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-4-hydroxycyclopent-2-en-1-one.
What is the SMILES notation for (4S,5R)-5-[[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-4-hydroxycyclopent-2-en-1-one?
The canonical SMILES for (4S,5R)-5-[[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-4-hydroxycyclopent-2-en-1-one is CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C[C@H]1C(=O)C=C[C@@H]1O.
What is the InChIKey of (4S,5R)-5-[[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-4-hydroxycyclopent-2-en-1-one?
The InChIKey is LQTADMSVJQUTPA-POSZSDEYSA-N. The full InChI is InChI=1S/C20H30O2/c1-13-6-9-18-19(2,3)10-5-11-20(18,4)15(13)12-14-16(21)7-8-17(14)22/h6-8,14-16,18,21H,5,9-12H2,1-4H3/t14-,15+,16+,18+,20-/m1/s1.
What are the key properties of (4S,5R)-5-[[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-4-hydroxycyclopent-2-en-1-one?
(4S,5R)-5-[[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-4-hydroxycyclopent-2-en-1-one has a molecular weight of 302.46 g/mol, XLogP of 4.29, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-[[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-4-hydroxycyclopent-2-en-1-one is sourced from PubChem (CID 11426630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).