(4aR,7R,8R,8aS)-4-(hydroxymethyl)-4a,7,8-trimethyl-8-(3-methylidenepent-4-enyl)-5,6,7,8a-tetrahydro-1H-naphthalen-2-one

C20H30O2 — CID 14705616

IUPAC(4aR,7R,8R,8aS)-4-(hydroxymethyl)-4a,7,8-trimethyl-8-(3-methylidenepent-4-enyl)-5,6,7,8a-tetrahydro-1H-naphthalen-2-one
SMILESC=CC(=C)CC[C@]1(C)[C@H](C)CC[C@@]2(C)C(CO)=CC(=O)C[C@@H]12
InChIInChI=1S/C20H30O2/c1-6-14(2)7-9-19(4)15(3)8-10-20(5)16(13-21)11-17(22)12-18(19)20/h6,11,15,18,21H,1-2,7-10,12-13H2,3-5H3/t15-,18+,19-,20+/m1/s1
InChIKeyFHUQFDMHMZDRRT-NMLACTOBSA-N
MW302.46 g/mol
LogP4.46
Rot. Bonds5

About (4aR,7R,8R,8aS)-4-(hydroxymethyl)-4a,7,8-trimethyl-8-(3-methylidenepent-4-enyl)-5,6,7,8a-tetrahydro-1H-naphthalen-2-one

(4aR,7R,8R,8aS)-4-(hydroxymethyl)-4a,7,8-trimethyl-8-(3-methylidenepent-4-enyl)-5,6,7,8a-tetrahydro-1H-naphthalen-2-one (PubChem CID 14705616) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is (4aR,7R,8R,8aS)-4-(hydroxymethyl)-4a,7,8-trimethyl-8-(3-methylidenepent-4-enyl)-5,6,7,8a-tetrahydro-1H-naphthalen-2-one.

Molecular Properties

Compound Name(4aR,7R,8R,8aS)-4-(hydroxymethyl)-4a,7,8-trimethyl-8-(3-methylidenepent-4-enyl)-5,6,7,8a-tetrahydro-1H-naphthalen-2-one
PubChem CID14705616
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name(4aR,7R,8R,8aS)-4-(hydroxymethyl)-4a,7,8-trimethyl-8-(3-methylidenepent-4-enyl)-5,6,7,8a-tetrahydro-1H-naphthalen-2-one
SMILESC=CC(=C)CC[C@]1(C)[C@H](C)CC[C@@]2(C)C(CO)=CC(=O)C[C@@H]12
InChIInChI=1S/C20H30O2/c1-6-14(2)7-9-19(4)15(3)8-10-20(5)16(13-21)11-17(22)12-18(19)20/h6,11,15,18,21H,1-2,7-10,12-13H2,3-5H3/t15-,18+,19-,20+/m1/s1
InChIKeyFHUQFDMHMZDRRT-NMLACTOBSA-N
XLogP4.46
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4aR,7R,8R,8aS)-4-(hydroxymethyl)-4a,7,8-trimethyl-8-(3-methylidenepent-4-enyl)-5,6,7,8a-tetrahydro-1H-naphthalen-2-one?
The IUPAC name of (4aR,7R,8R,8aS)-4-(hydroxymethyl)-4a,7,8-trimethyl-8-(3-methylidenepent-4-enyl)-5,6,7,8a-tetrahydro-1H-naphthalen-2-one (CID 14705616) is (4aR,7R,8R,8aS)-4-(hydroxymethyl)-4a,7,8-trimethyl-8-(3-methylidenepent-4-enyl)-5,6,7,8a-tetrahydro-1H-naphthalen-2-one.
What is the SMILES notation for (4aR,7R,8R,8aS)-4-(hydroxymethyl)-4a,7,8-trimethyl-8-(3-methylidenepent-4-enyl)-5,6,7,8a-tetrahydro-1H-naphthalen-2-one?
The canonical SMILES for (4aR,7R,8R,8aS)-4-(hydroxymethyl)-4a,7,8-trimethyl-8-(3-methylidenepent-4-enyl)-5,6,7,8a-tetrahydro-1H-naphthalen-2-one is C=CC(=C)CC[C@]1(C)[C@H](C)CC[C@@]2(C)C(CO)=CC(=O)C[C@@H]12.
What is the InChIKey of (4aR,7R,8R,8aS)-4-(hydroxymethyl)-4a,7,8-trimethyl-8-(3-methylidenepent-4-enyl)-5,6,7,8a-tetrahydro-1H-naphthalen-2-one?
The InChIKey is FHUQFDMHMZDRRT-NMLACTOBSA-N. The full InChI is InChI=1S/C20H30O2/c1-6-14(2)7-9-19(4)15(3)8-10-20(5)16(13-21)11-17(22)12-18(19)20/h6,11,15,18,21H,1-2,7-10,12-13H2,3-5H3/t15-,18+,19-,20+/m1/s1.
What are the key properties of (4aR,7R,8R,8aS)-4-(hydroxymethyl)-4a,7,8-trimethyl-8-(3-methylidenepent-4-enyl)-5,6,7,8a-tetrahydro-1H-naphthalen-2-one?
(4aR,7R,8R,8aS)-4-(hydroxymethyl)-4a,7,8-trimethyl-8-(3-methylidenepent-4-enyl)-5,6,7,8a-tetrahydro-1H-naphthalen-2-one has a molecular weight of 302.46 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7R,8R,8aS)-4-(hydroxymethyl)-4a,7,8-trimethyl-8-(3-methylidenepent-4-enyl)-5,6,7,8a-tetrahydro-1H-naphthalen-2-one is sourced from PubChem (CID 14705616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).