(4bS,8aR)-3-methoxy-4b,8,8-trimethyl-9-methylidene-2-propan-2-yl-5,6,7,8a-tetrahydrofluorene-1,4-dione

C21H28O3 — CID 56958630

IUPAC(4bS,8aR)-3-methoxy-4b,8,8-trimethyl-9-methylidene-2-propan-2-yl-5,6,7,8a-tetrahydrofluorene-1,4-dione
SMILESC=C1C2=C(C(=O)C(OC)=C(C(C)C)C2=O)[C@@]2(C)CCCC(C)(C)[C@H]12
InChIInChI=1S/C21H28O3/c1-11(2)13-16(22)14-12(3)19-20(4,5)9-8-10-21(19,6)15(14)17(23)18(13)24-7/h11,19H,3,8-10H2,1-2,4-7H3/t19-,21+/m0/s1
InChIKeyRYAADBYDKNWWKR-PZJWPPBQSA-N
MW328.45 g/mol
LogP4.39
Rot. Bonds2

About (4bS,8aR)-3-methoxy-4b,8,8-trimethyl-9-methylidene-2-propan-2-yl-5,6,7,8a-tetrahydrofluorene-1,4-dione

(4bS,8aR)-3-methoxy-4b,8,8-trimethyl-9-methylidene-2-propan-2-yl-5,6,7,8a-tetrahydrofluorene-1,4-dione (PubChem CID 56958630) has the molecular formula C21H28O3 and a molecular weight of 328.45 g/mol. Its IUPAC name is (4bS,8aR)-3-methoxy-4b,8,8-trimethyl-9-methylidene-2-propan-2-yl-5,6,7,8a-tetrahydrofluorene-1,4-dione.

Molecular Properties

Compound Name(4bS,8aR)-3-methoxy-4b,8,8-trimethyl-9-methylidene-2-propan-2-yl-5,6,7,8a-tetrahydrofluorene-1,4-dione
PubChem CID56958630
Molecular FormulaC21H28O3
Molecular Weight328.45 g/mol
Exact Mass328.20
IUPAC Name(4bS,8aR)-3-methoxy-4b,8,8-trimethyl-9-methylidene-2-propan-2-yl-5,6,7,8a-tetrahydrofluorene-1,4-dione
SMILESC=C1C2=C(C(=O)C(OC)=C(C(C)C)C2=O)[C@@]2(C)CCCC(C)(C)[C@H]12
InChIInChI=1S/C21H28O3/c1-11(2)13-16(22)14-12(3)19-20(4,5)9-8-10-21(19,6)15(14)17(23)18(13)24-7/h11,19H,3,8-10H2,1-2,4-7H3/t19-,21+/m0/s1
InChIKeyRYAADBYDKNWWKR-PZJWPPBQSA-N
XLogP4.39
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

Taiwaniaquinone
CID 11290884
2-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-6-methoxycyclohexa-2,5-diene-1,4-dione
CID 11724957
(4aS,7S,7aR,12bR)-10-methoxy-4a,7,7a-trimethyl-4-methylidene-2,3,5,6,7,8-hexahydro-1H-benzo[f]fluorene-9,12-dione
CID 127042559
Taiwaniaquinone G
CID 25199270
Taiwaniaquinone H
CID 44597340
Heliotropinone A
CID 10402654
2,3-Dimethoxy-10a-methyl-8-methylene-5,6,7,8a,9,10-hexahydroanthracene-1,4-dione
CID 10447644
(6R,7R)-7-ethenyl-2,3-dimethoxy-7-methyl-6-prop-1-en-2-yl-6,8-dihydro-5H-naphthalene-1,4-dione
CID 637396
(4bS,8aS)-2-methoxy-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-1,4-dione
CID 10613356
21-Dehydroxybolinaquinone
CID 25211684
(3S,4S,6S,8S)-12,13-dimethoxy-4,8-dimethyltetracyclo[8.4.0.03,8.04,6]tetradeca-1(10),12-diene-11,14-dione
CID 44452513
(8R,9S,10R,13S,14S)-4-methoxy-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 129683598

Frequently Asked Questions

What is the IUPAC name of (4bS,8aR)-3-methoxy-4b,8,8-trimethyl-9-methylidene-2-propan-2-yl-5,6,7,8a-tetrahydrofluorene-1,4-dione?
The IUPAC name of (4bS,8aR)-3-methoxy-4b,8,8-trimethyl-9-methylidene-2-propan-2-yl-5,6,7,8a-tetrahydrofluorene-1,4-dione (CID 56958630) is (4bS,8aR)-3-methoxy-4b,8,8-trimethyl-9-methylidene-2-propan-2-yl-5,6,7,8a-tetrahydrofluorene-1,4-dione.
What is the SMILES notation for (4bS,8aR)-3-methoxy-4b,8,8-trimethyl-9-methylidene-2-propan-2-yl-5,6,7,8a-tetrahydrofluorene-1,4-dione?
The canonical SMILES for (4bS,8aR)-3-methoxy-4b,8,8-trimethyl-9-methylidene-2-propan-2-yl-5,6,7,8a-tetrahydrofluorene-1,4-dione is C=C1C2=C(C(=O)C(OC)=C(C(C)C)C2=O)[C@@]2(C)CCCC(C)(C)[C@H]12.
What is the InChIKey of (4bS,8aR)-3-methoxy-4b,8,8-trimethyl-9-methylidene-2-propan-2-yl-5,6,7,8a-tetrahydrofluorene-1,4-dione?
The InChIKey is RYAADBYDKNWWKR-PZJWPPBQSA-N. The full InChI is InChI=1S/C21H28O3/c1-11(2)13-16(22)14-12(3)19-20(4,5)9-8-10-21(19,6)15(14)17(23)18(13)24-7/h11,19H,3,8-10H2,1-2,4-7H3/t19-,21+/m0/s1.
What are the key properties of (4bS,8aR)-3-methoxy-4b,8,8-trimethyl-9-methylidene-2-propan-2-yl-5,6,7,8a-tetrahydrofluorene-1,4-dione?
(4bS,8aR)-3-methoxy-4b,8,8-trimethyl-9-methylidene-2-propan-2-yl-5,6,7,8a-tetrahydrofluorene-1,4-dione has a molecular weight of 328.45 g/mol, XLogP of 4.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4bS,8aR)-3-methoxy-4b,8,8-trimethyl-9-methylidene-2-propan-2-yl-5,6,7,8a-tetrahydrofluorene-1,4-dione is sourced from PubChem (CID 56958630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).