(E)-4-[(1S,4R,4aR,6S,8aR)-4,6-dihydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-methylbut-2-enal

C19H30O3 — CID 57409863

IUPAC(E)-4-[(1S,4R,4aR,6S,8aR)-4,6-dihydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-methylbut-2-enal
SMILESC=C1C[C@@H](O)[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@H]1C/C=C(\C)C=O
InChIInChI=1S/C19H30O3/c1-12(11-20)6-7-14-13(2)10-15(21)17-18(3,4)16(22)8-9-19(14,17)5/h6,11,14-17,21-22H,2,7-10H2,1,3-5H3/b12-6+/t14-,15+,16-,17-,19+/m0/s1
InChIKeyGFRKOEGPMYJNGJ-UFHIIIIDSA-N
MW306.45 g/mol
LogP3.26
Rot. Bonds3

About (E)-4-[(1S,4R,4aR,6S,8aR)-4,6-dihydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-methylbut-2-enal

(E)-4-[(1S,4R,4aR,6S,8aR)-4,6-dihydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-methylbut-2-enal (PubChem CID 57409863) has the molecular formula C19H30O3 and a molecular weight of 306.45 g/mol. Its IUPAC name is (E)-4-[(1S,4R,4aR,6S,8aR)-4,6-dihydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-methylbut-2-enal.

Molecular Properties

Compound Name(E)-4-[(1S,4R,4aR,6S,8aR)-4,6-dihydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-methylbut-2-enal
PubChem CID57409863
Molecular FormulaC19H30O3
Molecular Weight306.45 g/mol
Exact Mass306.22
IUPAC Name(E)-4-[(1S,4R,4aR,6S,8aR)-4,6-dihydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-methylbut-2-enal
SMILESC=C1C[C@@H](O)[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@H]1C/C=C(\C)C=O
InChIInChI=1S/C19H30O3/c1-12(11-20)6-7-14-13(2)10-15(21)17-18(3,4)16(22)8-9-19(14,17)5/h6,11,14-17,21-22H,2,7-10H2,1,3-5H3/b12-6+/t14-,15+,16-,17-,19+/m0/s1
InChIKeyGFRKOEGPMYJNGJ-UFHIIIIDSA-N
XLogP3.26
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 (E)-4-[(1S,4R,4aR,6S,8aR)-4,6-dihydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-methylbut-2-enal?
The IUPAC name of (E)-4-[(1S,4R,4aR,6S,8aR)-4,6-dihydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-methylbut-2-enal (CID 57409863) is (E)-4-[(1S,4R,4aR,6S,8aR)-4,6-dihydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-methylbut-2-enal.
What is the SMILES notation for (E)-4-[(1S,4R,4aR,6S,8aR)-4,6-dihydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-methylbut-2-enal?
The canonical SMILES for (E)-4-[(1S,4R,4aR,6S,8aR)-4,6-dihydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-methylbut-2-enal is C=C1C[C@@H](O)[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@H]1C/C=C(\C)C=O.
What is the InChIKey of (E)-4-[(1S,4R,4aR,6S,8aR)-4,6-dihydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-methylbut-2-enal?
The InChIKey is GFRKOEGPMYJNGJ-UFHIIIIDSA-N. The full InChI is InChI=1S/C19H30O3/c1-12(11-20)6-7-14-13(2)10-15(21)17-18(3,4)16(22)8-9-19(14,17)5/h6,11,14-17,21-22H,2,7-10H2,1,3-5H3/b12-6+/t14-,15+,16-,17-,19+/m0/s1.
What are the key properties of (E)-4-[(1S,4R,4aR,6S,8aR)-4,6-dihydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-methylbut-2-enal?
(E)-4-[(1S,4R,4aR,6S,8aR)-4,6-dihydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-methylbut-2-enal has a molecular weight of 306.45 g/mol, XLogP of 3.26, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(1S,4R,4aR,6S,8aR)-4,6-dihydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-methylbut-2-enal is sourced from PubChem (CID 57409863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).