(3'Z,4R,4'aS,5R)-4,5-bis(ethenyl)-3'-(hydroxymethylidene)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydronaphthalene]-2'-one

C18H22O4 — CID 58713761

IUPAC(3'Z,4R,4'aS,5R)-4,5-bis(ethenyl)-3'-(hydroxymethylidene)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydronaphthalene]-2'-one
SMILESC=C[C@H]1OC2(CCCC3=CC(=O)/C(=C\O)C[C@@]32C)O[C@@H]1C=C
InChIInChI=1S/C18H22O4/c1-4-15-16(5-2)22-18(21-15)8-6-7-13-9-14(20)12(11-19)10-17(13,18)3/h4-5,9,11,15-16,19H,1-2,6-8,10H2,3H3/b12-11-/t15-,16-,17+/m1/s1
InChIKeyJWFINERUAJHNIX-HQUKFDPUSA-N
MW302.37 g/mol
LogP3.37
Rot. Bonds2

About (3'Z,4R,4'aS,5R)-4,5-bis(ethenyl)-3'-(hydroxymethylidene)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydronaphthalene]-2'-one

(3'Z,4R,4'aS,5R)-4,5-bis(ethenyl)-3'-(hydroxymethylidene)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydronaphthalene]-2'-one (PubChem CID 58713761) has the molecular formula C18H22O4 and a molecular weight of 302.37 g/mol. Its IUPAC name is (3'Z,4R,4'aS,5R)-4,5-bis(ethenyl)-3'-(hydroxymethylidene)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydronaphthalene]-2'-one.

Molecular Properties

Compound Name(3'Z,4R,4'aS,5R)-4,5-bis(ethenyl)-3'-(hydroxymethylidene)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydronaphthalene]-2'-one
PubChem CID58713761
Molecular FormulaC18H22O4
Molecular Weight302.37 g/mol
Exact Mass302.15
IUPAC Name(3'Z,4R,4'aS,5R)-4,5-bis(ethenyl)-3'-(hydroxymethylidene)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydronaphthalene]-2'-one
SMILESC=C[C@H]1OC2(CCCC3=CC(=O)/C(=C\O)C[C@@]32C)O[C@@H]1C=C
InChIInChI=1S/C18H22O4/c1-4-15-16(5-2)22-18(21-15)8-6-7-13-9-14(20)12(11-19)10-17(13,18)3/h4-5,9,11,15-16,19H,1-2,6-8,10H2,3H3/b12-11-/t15-,16-,17+/m1/s1
InChIKeyJWFINERUAJHNIX-HQUKFDPUSA-N
XLogP3.37
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', '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 (3'Z,4R,4'aS,5R)-4,5-bis(ethenyl)-3'-(hydroxymethylidene)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydronaphthalene]-2'-one?
The IUPAC name of (3'Z,4R,4'aS,5R)-4,5-bis(ethenyl)-3'-(hydroxymethylidene)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydronaphthalene]-2'-one (CID 58713761) is (3'Z,4R,4'aS,5R)-4,5-bis(ethenyl)-3'-(hydroxymethylidene)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydronaphthalene]-2'-one.
What is the SMILES notation for (3'Z,4R,4'aS,5R)-4,5-bis(ethenyl)-3'-(hydroxymethylidene)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydronaphthalene]-2'-one?
The canonical SMILES for (3'Z,4R,4'aS,5R)-4,5-bis(ethenyl)-3'-(hydroxymethylidene)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydronaphthalene]-2'-one is C=C[C@H]1OC2(CCCC3=CC(=O)/C(=C\O)C[C@@]32C)O[C@@H]1C=C.
What is the InChIKey of (3'Z,4R,4'aS,5R)-4,5-bis(ethenyl)-3'-(hydroxymethylidene)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydronaphthalene]-2'-one?
The InChIKey is JWFINERUAJHNIX-HQUKFDPUSA-N. The full InChI is InChI=1S/C18H22O4/c1-4-15-16(5-2)22-18(21-15)8-6-7-13-9-14(20)12(11-19)10-17(13,18)3/h4-5,9,11,15-16,19H,1-2,6-8,10H2,3H3/b12-11-/t15-,16-,17+/m1/s1.
What are the key properties of (3'Z,4R,4'aS,5R)-4,5-bis(ethenyl)-3'-(hydroxymethylidene)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydronaphthalene]-2'-one?
(3'Z,4R,4'aS,5R)-4,5-bis(ethenyl)-3'-(hydroxymethylidene)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydronaphthalene]-2'-one has a molecular weight of 302.37 g/mol, XLogP of 3.37, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3'Z,4R,4'aS,5R)-4,5-bis(ethenyl)-3'-(hydroxymethylidene)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydronaphthalene]-2'-one is sourced from PubChem (CID 58713761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).