(3bR,9bS)-9b-methyl-6-[(Z)-4-phenylmethoxybut-2-enoxy]-3b,4,10,11-tetrahydro-3H-naphtho[2,1-e][2]benzofuran-1,5-dione

C28H28O5 — CID 145185877

IUPAC(3bR,9bS)-9b-methyl-6-[(Z)-4-phenylmethoxybut-2-enoxy]-3b,4,10,11-tetrahydro-3H-naphtho[2,1-e][2]benzofuran-1,5-dione
SMILESC[C@]12CCC3=C(COC3=O)[C@@H]1CC(=O)c1c(OC/C=C\COCc3ccccc3)cccc12
InChIInChI=1S/C28H28O5/c1-28-13-12-20-21(18-33-27(20)30)23(28)16-24(29)26-22(28)10-7-11-25(26)32-15-6-5-14-31-17-19-8-3-2-4-9-19/h2-11,23H,12-18H2,1H3/b6-5-/t23-,28+/m0/s1
InChIKeyHDNOQMNASGTNID-KVMHQPEPSA-N
MW444.53 g/mol
LogP4.95
Rot. Bonds7

About (3bR,9bS)-9b-methyl-6-[(Z)-4-phenylmethoxybut-2-enoxy]-3b,4,10,11-tetrahydro-3H-naphtho[2,1-e][2]benzofuran-1,5-dione

(3bR,9bS)-9b-methyl-6-[(Z)-4-phenylmethoxybut-2-enoxy]-3b,4,10,11-tetrahydro-3H-naphtho[2,1-e][2]benzofuran-1,5-dione (PubChem CID 145185877) has the molecular formula C28H28O5 and a molecular weight of 444.53 g/mol. Its IUPAC name is (3bR,9bS)-9b-methyl-6-[(Z)-4-phenylmethoxybut-2-enoxy]-3b,4,10,11-tetrahydro-3H-naphtho[2,1-e][2]benzofuran-1,5-dione.

Molecular Properties

Compound Name(3bR,9bS)-9b-methyl-6-[(Z)-4-phenylmethoxybut-2-enoxy]-3b,4,10,11-tetrahydro-3H-naphtho[2,1-e][2]benzofuran-1,5-dione
PubChem CID145185877
Molecular FormulaC28H28O5
Molecular Weight444.53 g/mol
Exact Mass444.19
IUPAC Name(3bR,9bS)-9b-methyl-6-[(Z)-4-phenylmethoxybut-2-enoxy]-3b,4,10,11-tetrahydro-3H-naphtho[2,1-e][2]benzofuran-1,5-dione
SMILESC[C@]12CCC3=C(COC3=O)[C@@H]1CC(=O)c1c(OC/C=C\COCc3ccccc3)cccc12
InChIInChI=1S/C28H28O5/c1-28-13-12-20-21(18-33-27(20)30)23(28)16-24(29)26-22(28)10-7-11-25(26)32-15-6-5-14-31-17-19-8-3-2-4-9-19/h2-11,23H,12-18H2,1H3/b6-5-/t23-,28+/m0/s1
InChIKeyHDNOQMNASGTNID-KVMHQPEPSA-N
XLogP4.95
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3bR,9bS)-9b-methyl-6-[(Z)-4-phenylmethoxybut-2-enoxy]-3b,4,10,11-tetrahydro-3H-naphtho[2,1-e][2]benzofuran-1,5-dione with MolForge

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Related Compounds

1,3-dimethoxy-2-[(E)-4-phenylmethoxybut-2-enoxy]benzene
CID 100938911
3,3-dimethyl-7-phenylmethoxy-2-benzofuran-1-one
CID 15261919
5-phenylmethoxypent-3-enal
CID 54324259
(3S)-3-methyl-3-(phenylmethoxymethyl)oxolan-2-one
CID 176589467
4-phenylmethoxybut-2-enyl methanesulfonate
CID 85381978
[(E)-4-phenylbut-2-enoxy]methylbenzene
CID 20826226
[(E)-5-phenylmethoxypent-2-enoxy]methylbenzene
CID 10333986
[(E)-4-iodobut-2-enoxy]methylbenzene
CID 11055319
[(Z)-4-prop-2-enoxybut-2-enoxy]methylbenzene
CID 11053131
1-nitro-4-[(E)-4-phenylmethoxybut-2-enoxy]benzene
CID 100966430
3,5-dimethyl-3-(2-phenylmethoxyphenyl)-1-benzofuran-2-one
CID 11267934
(9bS)-6-methoxy-9b-methyl-10,11-dihydro-3H-naphtho[2,1-e][2]benzofuran-1,5-dione
CID 73332891

Frequently Asked Questions

What is the IUPAC name of (3bR,9bS)-9b-methyl-6-[(Z)-4-phenylmethoxybut-2-enoxy]-3b,4,10,11-tetrahydro-3H-naphtho[2,1-e][2]benzofuran-1,5-dione?
The IUPAC name of (3bR,9bS)-9b-methyl-6-[(Z)-4-phenylmethoxybut-2-enoxy]-3b,4,10,11-tetrahydro-3H-naphtho[2,1-e][2]benzofuran-1,5-dione (CID 145185877) is (3bR,9bS)-9b-methyl-6-[(Z)-4-phenylmethoxybut-2-enoxy]-3b,4,10,11-tetrahydro-3H-naphtho[2,1-e][2]benzofuran-1,5-dione.
What is the SMILES notation for (3bR,9bS)-9b-methyl-6-[(Z)-4-phenylmethoxybut-2-enoxy]-3b,4,10,11-tetrahydro-3H-naphtho[2,1-e][2]benzofuran-1,5-dione?
The canonical SMILES for (3bR,9bS)-9b-methyl-6-[(Z)-4-phenylmethoxybut-2-enoxy]-3b,4,10,11-tetrahydro-3H-naphtho[2,1-e][2]benzofuran-1,5-dione is C[C@]12CCC3=C(COC3=O)[C@@H]1CC(=O)c1c(OC/C=C\COCc3ccccc3)cccc12.
What is the InChIKey of (3bR,9bS)-9b-methyl-6-[(Z)-4-phenylmethoxybut-2-enoxy]-3b,4,10,11-tetrahydro-3H-naphtho[2,1-e][2]benzofuran-1,5-dione?
The InChIKey is HDNOQMNASGTNID-KVMHQPEPSA-N. The full InChI is InChI=1S/C28H28O5/c1-28-13-12-20-21(18-33-27(20)30)23(28)16-24(29)26-22(28)10-7-11-25(26)32-15-6-5-14-31-17-19-8-3-2-4-9-19/h2-11,23H,12-18H2,1H3/b6-5-/t23-,28+/m0/s1.
What are the key properties of (3bR,9bS)-9b-methyl-6-[(Z)-4-phenylmethoxybut-2-enoxy]-3b,4,10,11-tetrahydro-3H-naphtho[2,1-e][2]benzofuran-1,5-dione?
(3bR,9bS)-9b-methyl-6-[(Z)-4-phenylmethoxybut-2-enoxy]-3b,4,10,11-tetrahydro-3H-naphtho[2,1-e][2]benzofuran-1,5-dione has a molecular weight of 444.53 g/mol, XLogP of 4.95, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3bR,9bS)-9b-methyl-6-[(Z)-4-phenylmethoxybut-2-enoxy]-3b,4,10,11-tetrahydro-3H-naphtho[2,1-e][2]benzofuran-1,5-dione is sourced from PubChem (CID 145185877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).